4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide

C20H15Cl2N3O4S2 — CID 16630428

About 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide

4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide (PubChem CID 16630428) has the molecular formula C20H15Cl2N3O4S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
• PubChem CID: 16630428
• Molecular Formula: C20H15Cl2N3O4S2
• Molecular Weight: 496.40 g/mol
• Exact Mass: 494.99
• IUPAC Name: 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H15Cl2N3O4S2/c21-15-4-1-3-12(18(15)22)11-16-19(27)24(20(30)31-16)10-2-5-17(26)23-13-6-8-14(9-7-13)25(28)29/h1,3-4,6-9,11H,2,5,10H2,(H,23,26)/b16-11-
• InChIKey: NUYIREXFJFFFTI-WJDWOHSUSA-N
• XLogP: 5.52
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide (CID 16630428) is 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide is O=C(CCCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is NUYIREXFJFFFTI-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S2/c21-15-4-1-3-12(18(15)22)11-16-19(27)24(20(30)31-16)10-2-5-17(26)23-13-6-8-14(9-7-13)25(28)29/h1,3-4,6-9,11H,2,5,10H2,(H,23,26)/b16-11-.

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

4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide has a molecular weight of 496.40 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 16630428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).