N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

C31H24ClN3O2S — CID 22634300

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C31H24ClN3O2S/c1-18-6-5-9-25(32)28(18)34-29(36)22-14-15-26-27(16-22)38-31(33-26)35-30(37)24-17-23(24)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-16,23-24H,17H2,1H3,(H,34,36)(H,33,35,37)
InChIKeyAYAZOAFICOTQRP-UHFFFAOYSA-N
MW538.07 g/mol
LogP7.92
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634300) has the molecular formula C31H24ClN3O2S and a molecular weight of 538.07 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634300
Molecular FormulaC31H24ClN3O2S
Molecular Weight538.07 g/mol
Exact Mass537.13
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C31H24ClN3O2S/c1-18-6-5-9-25(32)28(18)34-29(36)22-14-15-26-27(16-22)38-31(33-26)35-30(37)24-17-23(24)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-16,23-24H,17H2,1H3,(H,34,36)(H,33,35,37)
InChIKeyAYAZOAFICOTQRP-UHFFFAOYSA-N
XLogP7.92
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634533
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 22634485
N-[6-(2-chloro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504813

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (CID 22634300) is N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3c3ccc(-c4ccccc4)cc3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is AYAZOAFICOTQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O2S/c1-18-6-5-9-25(32)28(18)34-29(36)22-14-15-26-27(16-22)38-31(33-26)35-30(37)24-17-23(24)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-16,23-24H,17H2,1H3,(H,34,36)(H,33,35,37).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).