3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide

C20H15Cl3N2O3S2 — CID 1371127

About 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide

3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 1371127) has the molecular formula C20H15Cl3N2O3S2 and a molecular weight of 501.84 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide
• PubChem CID: 1371127
• Molecular Formula: C20H15Cl3N2O3S2
• Molecular Weight: 501.84 g/mol
• Exact Mass: 499.96
• IUPAC Name: 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C20H15Cl3N2O3S2/c1-28-12-4-2-11(3-5-12)8-17-19(27)25(20(29)30-17)7-6-18(26)24-16-10-14(22)13(21)9-15(16)23/h2-5,8-10H,6-7H2,1H3,(H,24,26)/b17-8-
• InChIKey: NXOTZHFECSRORZ-IUXPMGMMSA-N
• XLogP: 5.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.84
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide?

The IUPAC name of 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide (CID 1371127) is 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide.

What is the SMILES notation for 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide?

The canonical SMILES for 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide is COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide?

The InChIKey is NXOTZHFECSRORZ-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15Cl3N2O3S2/c1-28-12-4-2-11(3-5-12)8-17-19(27)25(20(29)30-17)7-6-18(26)24-16-10-14(22)13(21)9-15(16)23/h2-5,8-10H,6-7H2,1H3,(H,24,26)/b17-8-.

What are the key properties of 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide?

3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 501.84 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 1371127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).