2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C31H28ClN3O3S — CID 10231235

IUPAC2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C31H28ClN3O3S/c1-19-33-27(29(39-19)20-7-12-23(32)13-8-20)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-28(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)
InChIKeyGYIVTDQIAWKBFH-UHFFFAOYSA-N
MW558.10 g/mol
LogP8.57
Rot. Bonds7

About 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10231235) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10231235
Molecular FormulaC31H28ClN3O3S
Molecular Weight558.10 g/mol
Exact Mass557.15
IUPAC Name2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C31H28ClN3O3S/c1-19-33-27(29(39-19)20-7-12-23(32)13-8-20)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-28(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)
InChIKeyGYIVTDQIAWKBFH-UHFFFAOYSA-N
XLogP8.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10231235) is 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1nc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is GYIVTDQIAWKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-19-33-27(29(39-19)20-7-12-23(32)13-8-20)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-28(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37).
What are the key properties of 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 558.10 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).