methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate

C27H22ClN5O4S — CID 135585123

About methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate (PubChem CID 135585123) has the molecular formula C27H22ClN5O4S and a molecular weight of 548.02 g/mol. Its IUPAC name is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
• PubChem CID: 135585123
• Molecular Formula: C27H22ClN5O4S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.11
• IUPAC Name: methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
• SMILES: COC(=O)/C(=C(/O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H22ClN5O4S/c1-36-22-10-6-3-7-18(22)25-31-32-27(33(25)17-13-11-16(28)12-14-17)38-15-21(34)23(26(35)37-2)24-29-19-8-4-5-9-20(19)30-24/h3-14,34H,15H2,1-2H3,(H,29,30)/b23-21+
• InChIKey: OPTUAIZDYOVXPZ-XTQSDGFTSA-N
• XLogP: 5.71
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?

The IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate (CID 135585123) is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate.

What is the SMILES notation for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?

The canonical SMILES for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate is COC(=O)/C(=C(/O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?

The InChIKey is OPTUAIZDYOVXPZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H22ClN5O4S/c1-36-22-10-6-3-7-18(22)25-31-32-27(33(25)17-13-11-16(28)12-14-17)38-15-21(34)23(26(35)37-2)24-29-19-8-4-5-9-20(19)30-24/h3-14,34H,15H2,1-2H3,(H,29,30)/b23-21+.

What are the key properties of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate?

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate has a molecular weight of 548.02 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135585123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).