(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide

C24H18N4OS2 — CID 60583269

About (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide

(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 60583269) has the molecular formula C24H18N4OS2 and a molecular weight of 442.57 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
• PubChem CID: 60583269
• Molecular Formula: C24H18N4OS2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.09
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
• SMILES: O=C(NCc1ccccc1)/C(=C/c1csc(-c2ccsc2)n1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H18N4OS2/c29-23(25-13-16-6-2-1-3-7-16)19(22-27-20-8-4-5-9-21(20)28-22)12-18-15-31-24(26-18)17-10-11-30-14-17/h1-12,14-15H,13H2,(H,25,29)(H,27,28)/b19-12+
• InChIKey: NIHWKUNAGHJITF-XDHOZWIPSA-N
• XLogP: 5.60
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide (CID 60583269) is (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide is O=C(NCc1ccccc1)/C(=C/c1csc(-c2ccsc2)n1)c1nc2ccccc2[nH]1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

The InChIKey is NIHWKUNAGHJITF-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H18N4OS2/c29-23(25-13-16-6-2-1-3-7-16)19(22-27-20-8-4-5-9-21(20)28-22)12-18-15-31-24(26-18)17-10-11-30-14-17/h1-12,14-15H,13H2,(H,25,29)(H,27,28)/b19-12+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?

(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 442.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 60583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).