2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C33H27ClN4O2S — CID 5276036

IUPAC2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C33H27ClN4O2S/c1-19-30(41-32(35-19)20-7-12-24(34)13-8-20)27-15-9-21-17-22(10-14-26(21)36-27)31-37-28-18-23(33(39)40)11-16-29(28)38(31)25-5-3-2-4-6-25/h7-18,25H,2-6H2,1H3,(H,39,40)
InChIKeyYQYDQOKXAJZAAQ-UHFFFAOYSA-N
MW579.13 g/mol
LogP9.21
Rot. Bonds5

About 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276036) has the molecular formula C33H27ClN4O2S and a molecular weight of 579.13 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276036
Molecular FormulaC33H27ClN4O2S
Molecular Weight579.13 g/mol
Exact Mass578.15
IUPAC Name2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C33H27ClN4O2S/c1-19-30(41-32(35-19)20-7-12-24(34)13-8-20)27-15-9-21-17-22(10-14-26(21)36-27)31-37-28-18-23(33(39)40)11-16-29(28)38(31)25-5-3-2-4-6-25/h7-18,25H,2-6H2,1H3,(H,39,40)
InChIKeyYQYDQOKXAJZAAQ-UHFFFAOYSA-N
XLogP9.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276036) is 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is YQYDQOKXAJZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O2S/c1-19-30(41-32(35-19)20-7-12-24(34)13-8-20)27-15-9-21-17-22(10-14-26(21)36-27)31-37-28-18-23(33(39)40)11-16-29(28)38(31)25-5-3-2-4-6-25/h7-18,25H,2-6H2,1H3,(H,39,40).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 579.13 g/mol, XLogP of 9.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).