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

C27H22N4O3S — CID 23515902

IUPAC2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3nc4ccccc4s3)c1)n2C1CCCC1
InChIInChI=1S/C27H22N4O3S/c32-25(30-27-29-20-10-3-4-11-23(20)35-27)17-7-5-6-16(14-17)24-28-21-15-18(26(33)34)12-13-22(21)31(24)19-8-1-2-9-19/h3-7,10-15,19H,1-2,8-9H2,(H,33,34)(H,29,30,32)
InChIKeyFWJGNMPVRAWURQ-UHFFFAOYSA-N
MW482.57 g/mol
LogP6.38
Rot. Bonds5

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

2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (PubChem CID 23515902) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
PubChem CID23515902
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3nc4ccccc4s3)c1)n2C1CCCC1
InChIInChI=1S/C27H22N4O3S/c32-25(30-27-29-20-10-3-4-11-23(20)35-27)17-7-5-6-16(14-17)24-28-21-15-18(26(33)34)12-13-22(21)31(24)19-8-1-2-9-19/h3-7,10-15,19H,1-2,8-9H2,(H,33,34)(H,29,30,32)
InChIKeyFWJGNMPVRAWURQ-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (CID 23515902) is 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3nc4ccccc4s3)c1)n2C1CCCC1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The InChIKey is FWJGNMPVRAWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c32-25(30-27-29-20-10-3-4-11-23(20)35-27)17-7-5-6-16(14-17)24-28-21-15-18(26(33)34)12-13-22(21)31(24)19-8-1-2-9-19/h3-7,10-15,19H,1-2,8-9H2,(H,33,34)(H,29,30,32).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
2-[3-(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-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).