2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

C27H22N4O3S — CID 23516004

IUPAC2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4ccccc4s3)cc1)n2C1CCCC1
InChIInChI=1S/C27H22N4O3S/c32-25(30-27-29-20-7-3-4-8-23(20)35-27)17-11-9-16(10-12-17)24-28-21-15-18(26(33)34)13-14-22(21)31(24)19-5-1-2-6-19/h3-4,7-15,19H,1-2,5-6H2,(H,33,34)(H,29,30,32)
InChIKeyHWVVVNWUNZTUDT-UHFFFAOYSA-N
MW482.57 g/mol
LogP6.38
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (PubChem CID 23516004) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
PubChem CID23516004
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4ccccc4s3)cc1)n2C1CCCC1
InChIInChI=1S/C27H22N4O3S/c32-25(30-27-29-20-7-3-4-8-23(20)35-27)17-11-9-16(10-12-17)24-28-21-15-18(26(33)34)13-14-22(21)31(24)19-5-1-2-6-19/h3-4,7-15,19H,1-2,5-6H2,(H,33,34)(H,29,30,32)
InChIKeyHWVVVNWUNZTUDT-UHFFFAOYSA-N
XLogP6.38
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515901
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclohexyl-2-[4-[(quinoxalin-2-ylamino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515634
2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515533
1-cyclohexyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]benzimidazole-5-carboxylic acid;ethane
CID 142073991
1-cyclohexyl-2-[4-(1H-indazol-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515540
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515751
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515900
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
CID 155817107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (CID 23516004) is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4ccccc4s3)cc1)n2C1CCCC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The InChIKey is HWVVVNWUNZTUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c32-25(30-27-29-20-7-3-4-8-23(20)35-27)17-11-9-16(10-12-17)24-28-21-15-18(26(33)34)13-14-22(21)31(24)19-5-1-2-6-19/h3-4,7-15,19H,1-2,5-6H2,(H,33,34)(H,29,30,32).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid has a molecular weight of 482.57 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23516004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).