Compounds

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
57.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3594027

Name:
2-(2,5-Dichlorophenylamino)thiazole-4-carboxylic Acid

Mol. Formula:
C10H6Cl2N2O2S

M.W.:
289.14

Type:
Small molecule

AlogP:
3.89

Polar Surface Area:
62.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3594026

Name:
2-(2,4-Dichlorophenylamino)thiazole-4-carboxylic Acid

Mol. Formula:
C10H6Cl2N2O2S

M.W.:
289.14

Type:
Small molecule

AlogP:
3.89

Polar Surface Area:
62.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3594025

Name:
2-(3-Chlorophenylamino)thiazole-4-carboxylic Acid

Mol. Formula:
C10H7ClN2O2S

M.W.:
254.70

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
62.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

2-(4-Chloro-phenylamino)-thiazole-4-carboxylicacid

Name:
2-(4-Chlorophenylamino)thiazole-4-carboxylic Acid

Mol. Formula:
C10H7ClN2O2S

M.W.:
254.70

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
62.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3594023

Name:
Ethyl 2-((2,4-Dichlorophenyl)amino)thiazole-4-carboxylate

Mol. Formula:
C12H10Cl2N2O2S

M.W.:
317.20

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3594022

Name:
Ethyl 2-((3,4-Dichlorophenyl)amino)thiazole-4-carboxylate

Mol. Formula:
C12H10Cl2N2O2S

M.W.:
317.20

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3594021

Name:
Ethyl 2-((3-Fluorophenyl)amino)thiazole-4-carboxylate

Mol. Formula:
C12H11FN2O2S

M.W.:
266.30

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3594020

Name:
Ethyl 2-((3-Chlorophenyl)amino)thiazole-4-carboxylate

Mol. Formula:
C12H11ClN2O2S

M.W.:
282.75

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3594019

Name:
Diethyl 2,2'-(1,4-Phenylenebis(azanediyl))dithiazole-4-carboxylate

Mol. Formula:
C18H18N4O4S2

M.W.:
418.50

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
102.44

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3593865

Name:
Ethyl 2-(Benzylamino)thiazole-4-carboxylate

Mol. Formula:
C13H14N2O2S

M.W.:
262.33

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3593864

Name:
Ethyl 2-(Phenylamino)thiazole-4-carboxylate

Mol. Formula:
C12H12N2O2S

M.W.:
248.31

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

Ethyl 4-(prop-2-enylamino)-3,5-thiazolecarboxylate

Name:
Ethyl 2-(Allylamino)thiazole-4-carboxylate

Mol. Formula:
C9H12N2O2S

M.W.:
212.27

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3593862

Name:
Ethyl 2-(Butylamino)thiazole-4-carboxylate

Mol. Formula:
C10H16N2O2S

M.W.:
228.32

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3581773

Name:
4-(4-nitrobenzyloxy)benzonitrile

Mol. Formula:
C14H10N2O3

M.W.:
254.25

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
76.16

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3581772

Name:
4-(4-(Trifluoromethoxy)benzyloxy)benzonitrile

Mol. Formula:
C15H10F3NO2

M.W.:
293.24

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
42.25

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3581771

Name:
4-(4-Methoxybenzyloxy)benzonitrile

Mol. Formula:
C15H13NO2

M.W.:
239.27

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
42.25

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3581770

Name:
4-{[4-(Cyanomethyl)phenoxy]methyl}benzonitrile

Mol. Formula:
C16H12N2O

M.W.:
248.28

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
56.81

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3581769

Name:
2-(4-(Biphenyl-4-ylmethoxy)phenyl)acetonitrile

Mol. Formula:
C21H17NO

M.W.:
299.37

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
33.02

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3581768

Name:
2-(4-(4-Methylbenzyloxy)phenyl)acetonitrile

Mol. Formula:
C16H15NO

M.W.:
237.30