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

C28H24N4O3S — CID 23515901

IUPAC2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3nc4ccccc4s3)c1)n2C1CCCCC1
InChIInChI=1S/C28H24N4O3S/c33-26(31-28-30-21-11-4-5-12-24(21)36-28)18-8-6-7-17(15-18)25-29-22-16-19(27(34)35)13-14-23(22)32(25)20-9-2-1-3-10-20/h4-8,11-16,20H,1-3,9-10H2,(H,34,35)(H,30,31,33)
InChIKeyCMZYFBVUVNMUMB-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.77
Rot. Bonds5

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

2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515901) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23515901
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3nc4ccccc4s3)c1)n2C1CCCCC1
InChIInChI=1S/C28H24N4O3S/c33-26(31-28-30-21-11-4-5-12-24(21)36-28)18-8-6-7-17(15-18)25-29-22-16-19(27(34)35)13-14-23(22)32(25)20-9-2-1-3-10-20/h4-8,11-16,20H,1-3,9-10H2,(H,34,35)(H,30,31,33)
InChIKeyCMZYFBVUVNMUMB-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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Related Compounds

2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516004
2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515533
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515900
1-cyclohexyl-2-[3-[[3-[(3,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515501
1-cyclohexyl-2-[3-(1,2-dihydropyridin-3-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 142073820
1-cyclopentyl-2-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515648
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515886
2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515899
1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515478
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515901) is 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3nc4ccccc4s3)c1)n2C1CCCCC1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is CMZYFBVUVNMUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c33-26(31-28-30-21-11-4-5-12-24(21)36-28)18-8-6-7-17(15-18)25-29-22-16-19(27(34)35)13-14-23(22)32(25)20-9-2-1-3-10-20/h4-8,11-16,20H,1-3,9-10H2,(H,34,35)(H,30,31,33).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[3-(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-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).