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

C28H24N4O3S — CID 23516003

IUPAC2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4ccccc4s3)cc1)n2C1CCCCC1
InChIInChI=1S/C28H24N4O3S/c33-26(31-28-30-21-8-4-5-9-24(21)36-28)18-12-10-17(11-13-18)25-29-22-16-19(27(34)35)14-15-23(22)32(25)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35)(H,30,31,33)
InChIKeyMSHMCPSHVSJBSD-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.77
Rot. Bonds5

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

2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23516003) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23516003
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4ccccc4s3)cc1)n2C1CCCCC1
InChIInChI=1S/C28H24N4O3S/c33-26(31-28-30-21-8-4-5-9-24(21)36-28)18-12-10-17(11-13-18)25-29-22-16-19(27(34)35)14-15-23(22)32(25)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35)(H,30,31,33)
InChIKeyMSHMCPSHVSJBSD-UHFFFAOYSA-N
XLogP6.77
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23516003) is 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3nc4ccccc4s3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is MSHMCPSHVSJBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c33-26(31-28-30-21-8-4-5-9-24(21)36-28)18-12-10-17(11-13-18)25-29-22-16-19(27(34)35)14-15-23(22)32(25)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35)(H,30,31,33).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 6.77, 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-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23516003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).