N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

C30H28N4O6S2 — CID 125117459

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (PubChem CID 125117459) has the molecular formula C30H28N4O6S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
• PubChem CID: 125117459
• Molecular Formula: C30H28N4O6S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
• SMILES: CCOc1ccc2nc(NC(=O)CSC3=N/C(=C\c4cc(OC)c(OC)c(OC)c4)C(=O)N3c3ccccc3)sc2c1
• InChI: InChI=1S/C30H28N4O6S2/c1-5-40-20-11-12-21-25(16-20)42-29(31-21)33-26(35)17-41-30-32-22(28(36)34(30)19-9-7-6-8-10-19)13-18-14-23(37-2)27(39-4)24(15-18)38-3/h6-16H,5,17H2,1-4H3,(H,31,33,35)/b22-13-
• InChIKey: CWAWAHRMPLDGEW-XKZIYDEJSA-N
• XLogP: 5.84
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide (CID 125117459) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is CCOc1ccc2nc(NC(=O)CSC3=N/C(=C\c4cc(OC)c(OC)c(OC)c4)C(=O)N3c3ccccc3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?

The InChIKey is CWAWAHRMPLDGEW-XKZIYDEJSA-N. The full InChI is InChI=1S/C30H28N4O6S2/c1-5-40-20-11-12-21-25(16-20)42-29(31-21)33-26(35)17-41-30-32-22(28(36)34(30)19-9-7-6-8-10-19)13-18-14-23(37-2)27(39-4)24(15-18)38-3/h6-16H,5,17H2,1-4H3,(H,31,33,35)/b22-13-.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide has a molecular weight of 604.71 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 125117459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).