1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol

C36H39N3O5S — CID 142198396

IUPAC1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol
SMILESC/C=C\C(=C=C/C=C/C=O)c1nc(C)sc1COC1=CC=C(c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)CC=C1.CO
InChIInChI=1S/C35H35N3O4S.CH4O/c1-3-11-25(12-6-5-9-21-39)33-32(43-24(2)36-33)23-42-29-16-10-13-26(17-19-29)34-37-30-22-27(35(40)41)18-20-31(30)38(34)28-14-7-4-8-15-28;1-2/h3,5-6,9-11,16-22,28H,4,7-8,13-15,23H2,1-2H3,(H,40,41);2H,1H3/b9-5+,11-3-;
InChIKeyHPBHIUCAJUPEIN-FGOWWEPGSA-N
MW625.79 g/mol
LogP7.93
Rot. Bonds10

About 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol

1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol (PubChem CID 142198396) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol
PubChem CID142198396
Molecular FormulaC36H39N3O5S
Molecular Weight625.79 g/mol
Exact Mass625.26
IUPAC Name1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol
SMILESC/C=C\C(=C=C/C=C/C=O)c1nc(C)sc1COC1=CC=C(c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)CC=C1.CO
InChIInChI=1S/C35H35N3O4S.CH4O/c1-3-11-25(12-6-5-9-21-39)33-32(43-24(2)36-33)23-42-29-16-10-13-26(17-19-29)34-37-30-22-27(35(40)41)18-20-31(30)38(34)28-14-7-4-8-15-28;1-2/h3,5-6,9-11,16-22,28H,4,7-8,13-15,23H2,1-2H3,(H,40,41);2H,1H3/b9-5+,11-3-;
InChIKeyHPBHIUCAJUPEIN-FGOWWEPGSA-N
XLogP7.93
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol with MolForge

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Related Compounds

2-[4-[[4-(4-Chlorophenyl)-2-methyl-thiazol-5-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845262
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(2-thiazolyl)-
CID 491110
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
US10179123, Example 2-15
CID 124187965
US10179123, Example 2-41
CID 124188370
1-Cyclohexyl-2-[2-(2,4-dimethylthiazol-5-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276046
Ethyl 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-ethylbenzimidazole-5-carboxylate
CID 4412737
Ethyl 2-methyl-1-(4-phenylthiazol-2-yl)-1H-benzimidazole-6-carboxylate
CID 68562557

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol?
The IUPAC name of 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol (CID 142198396) is 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol?
The canonical SMILES for 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol is C/C=C\C(=C=C/C=C/C=O)c1nc(C)sc1COC1=CC=C(c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)CC=C1.CO.
What is the InChIKey of 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol?
The InChIKey is HPBHIUCAJUPEIN-FGOWWEPGSA-N. The full InChI is InChI=1S/C35H35N3O4S.CH4O/c1-3-11-25(12-6-5-9-21-39)33-32(43-24(2)36-33)23-42-29-16-10-13-26(17-19-29)34-37-30-22-27(35(40)41)18-20-31(30)38(34)28-14-7-4-8-15-28;1-2/h3,5-6,9-11,16-22,28H,4,7-8,13-15,23H2,1-2H3,(H,40,41);2H,1H3/b9-5+,11-3-;.
What are the key properties of 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol?
1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol has a molecular weight of 625.79 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[2-methyl-4-[(2Z,7E)-9-oxonona-2,4,5,7-tetraen-4-yl]-1,3-thiazol-5-yl]methoxy]cyclohepta-1,3,5-trien-1-yl]benzimidazole-5-carboxylic acid;methanol is sourced from PubChem (CID 142198396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).