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

C27H21ClN4O3S — CID 23515978

IUPAC2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4c(Cl)cccc4s3)cc1)n2C1CCCC1
InChIInChI=1S/C27H21ClN4O3S/c28-19-6-3-7-22-23(19)30-27(36-22)31-25(33)16-10-8-15(9-11-16)24-29-20-14-17(26(34)35)12-13-21(20)32(24)18-4-1-2-5-18/h3,6-14,18H,1-2,4-5H2,(H,34,35)(H,30,31,33)
InChIKeyRIVCVMLIGAVYQR-UHFFFAOYSA-N
MW517.01 g/mol
LogP7.03
Rot. Bonds5

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

2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (PubChem CID 23515978) has the molecular formula C27H21ClN4O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
PubChem CID23515978
Molecular FormulaC27H21ClN4O3S
Molecular Weight517.01 g/mol
Exact Mass516.10
IUPAC Name2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4c(Cl)cccc4s3)cc1)n2C1CCCC1
InChIInChI=1S/C27H21ClN4O3S/c28-19-6-3-7-22-23(19)30-27(36-22)31-25(33)16-10-8-15(9-11-16)24-29-20-14-17(26(34)35)12-13-21(20)32(24)18-4-1-2-5-18/h3,6-14,18H,1-2,4-5H2,(H,34,35)(H,30,31,33)
InChIKeyRIVCVMLIGAVYQR-UHFFFAOYSA-N
XLogP7.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (CID 23515978) is 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4c(Cl)cccc4s3)cc1)n2C1CCCC1.
What is the InChIKey of 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The InChIKey is RIVCVMLIGAVYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3S/c28-19-6-3-7-22-23(19)30-27(36-22)31-25(33)16-10-8-15(9-11-16)24-29-20-14-17(26(34)35)12-13-21(20)32(24)18-4-1-2-5-18/h3,6-14,18H,1-2,4-5H2,(H,34,35)(H,30,31,33).
What are the key properties of 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid has a molecular weight of 517.01 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).