2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

C35H28ClN5O6S — CID 171035799

About 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 171035799) has the molecular formula C35H28ClN5O6S and a molecular weight of 682.16 g/mol. Its IUPAC name is 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 171035799
• Molecular Formula: C35H28ClN5O6S
• Molecular Weight: 682.16 g/mol
• Exact Mass: 681.14
• IUPAC Name: 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(-c5nc6ccc(Cl)cc6[nH]5)cc4)o3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C35H28ClN5O6S/c1-44-29-16-20(17-30(45-2)32(29)46-3)4-15-28(42)21-9-12-25(13-10-21)37-31(43)19-48-35-41-40-34(47-35)23-7-5-22(6-8-23)33-38-26-14-11-24(36)18-27(26)39-33/h4-18H,19H2,1-3H3,(H,37,43)(H,38,39)/b15-4+
• InChIKey: CURZGFVKCSGOJJ-SYZQJQIISA-N
• XLogP: 7.59
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.16
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The IUPAC name of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 171035799) is 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(-c5nc6ccc(Cl)cc6[nH]5)cc4)o3)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The InChIKey is CURZGFVKCSGOJJ-SYZQJQIISA-N. The full InChI is InChI=1S/C35H28ClN5O6S/c1-44-29-16-20(17-30(45-2)32(29)46-3)4-15-28(42)21-9-12-25(13-10-21)37-31(43)19-48-35-41-40-34(47-35)23-7-5-22(6-8-23)33-38-26-14-11-24(36)18-27(26)39-33/h4-18H,19H2,1-3H3,(H,37,43)(H,38,39)/b15-4+.

What are the key properties of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 682.16 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 171035799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).