2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid

C20H15ClN2O3S — CID 143452097

IUPAC2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2nc(C3CC3)sc2-c2ccccc2)ccc1Cl
InChIInChI=1S/C20H15ClN2O3S/c21-15-9-8-13(10-14(15)20(25)26)22-18(24)16-17(11-4-2-1-3-5-11)27-19(23-16)12-6-7-12/h1-5,8-10,12H,6-7H2,(H,22,24)(H,25,26)
InChIKeyNOZGALOTKQXJKF-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.29
Rot. Bonds5

About 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid

2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid (PubChem CID 143452097) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
PubChem CID143452097
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2nc(C3CC3)sc2-c2ccccc2)ccc1Cl
InChIInChI=1S/C20H15ClN2O3S/c21-15-9-8-13(10-14(15)20(25)26)22-18(24)16-17(11-4-2-1-3-5-11)27-19(23-16)12-6-7-12/h1-5,8-10,12H,6-7H2,(H,22,24)(H,25,26)
InChIKeyNOZGALOTKQXJKF-UHFFFAOYSA-N
XLogP5.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854642
3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270975
4-[1-[2-chloro-5-[(5-phenyl-2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoyl]piperidin-4-yl]oxybenzoic acid
CID 143452169
5-cyclopropyl-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 86840963
2-chloro-5-[(2,6-dichloropyridine-3-carbonyl)amino]benzoic acid
CID 106993313
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718
2-[(3,4-dichlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270655
2-chloro-5-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343292
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
2-chloro-5-(1,3-thiazole-5-carbonylamino)benzoic acid
CID 113222078
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid (CID 143452097) is 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)c2nc(C3CC3)sc2-c2ccccc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid?
The InChIKey is NOZGALOTKQXJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-15-9-8-13(10-14(15)20(25)26)22-18(24)16-17(11-4-2-1-3-5-11)27-19(23-16)12-6-7-12/h1-5,8-10,12H,6-7H2,(H,22,24)(H,25,26).
What are the key properties of 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid?
2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid has a molecular weight of 398.87 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 143452097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).