2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C35H32N4O4S — CID 90414282

About 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90414282) has the molecular formula C35H32N4O4S and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90414282
• Molecular Formula: C35H32N4O4S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.21
• IUPAC Name: 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1
• InChI: InChI=1S/C35H32N4O4S/c1-42-32-17-14-24(19-36-32)23-12-10-22(11-13-23)20-39-30-16-15-25(43-21-33-37-28-8-4-5-9-31(28)44-33)18-29(30)38-34(39)26-6-2-3-7-27(26)35(40)41/h4-5,8-19,26-27H,2-3,6-7,20-21H2,1H3,(H,40,41)
• InChIKey: CKTRIHBHQJSVJA-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90414282) is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1.

What is the InChIKey of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is CKTRIHBHQJSVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4S/c1-42-32-17-14-24(19-36-32)23-12-10-22(11-13-23)20-39-30-16-15-25(43-21-33-37-28-8-4-5-9-31(28)44-33)18-29(30)38-34(39)26-6-2-3-7-27(26)35(40)41/h4-5,8-19,26-27H,2-3,6-7,20-21H2,1H3,(H,40,41).

What are the key properties of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 604.73 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90414282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).