(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one

C29H26N2O7S — CID 16504271

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one (PubChem CID 16504271) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one
• PubChem CID: 16504271
• Molecular Formula: C29H26N2O7S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.15
• IUPAC Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one
• SMILES: COc1cc(C(=O)CSC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C29H26N2O7S/c1-17-5-8-20(9-6-17)31-28(33)21(11-18-7-10-23-24(12-18)38-16-37-23)30-29(31)39-15-22(32)19-13-25(34-2)27(36-4)26(14-19)35-3/h5-14H,15-16H2,1-4H3/b21-11-
• InChIKey: JCFRNKTUPLMASB-NHDPSOOVSA-N
• XLogP: 5.11
• TPSA: 95.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one?

The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one (CID 16504271) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one.

What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one?

The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one is COc1cc(C(=O)CSC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one?

The InChIKey is JCFRNKTUPLMASB-NHDPSOOVSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-17-5-8-20(9-6-17)31-28(33)21(11-18-7-10-23-24(12-18)38-16-37-23)30-29(31)39-15-22(32)19-13-25(34-2)27(36-4)26(14-19)35-3/h5-14H,15-16H2,1-4H3/b21-11-.

What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one?

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one has a molecular weight of 546.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one is sourced from PubChem (CID 16504271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).