(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10Cl2N2O3S2 — CID 6525548

About (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6525548) has the molecular formula C17H10Cl2N2O3S2 and a molecular weight of 425.32 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6525548
• Molecular Formula: C17H10Cl2N2O3S2
• Molecular Weight: 425.32 g/mol
• Exact Mass: 423.95
• IUPAC Name: (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)cc1Cl
• InChI: InChI=1S/C17H10Cl2N2O3S2/c1-9-2-4-11(8-13(9)19)20-16(22)15(26-17(20)25)7-10-3-5-12(18)14(6-10)21(23)24/h2-8H,1H3/b15-7-
• InChIKey: AVPKPXVQWBJEAK-CHHVJCJISA-N
• XLogP: 5.62
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.32
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6525548) is (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)cc1Cl.

What is the InChIKey of (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AVPKPXVQWBJEAK-CHHVJCJISA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S2/c1-9-2-4-11(8-13(9)19)20-16(22)15(26-17(20)25)7-10-3-5-12(18)14(6-10)21(23)24/h2-8H,1H3/b15-7-.

What are the key properties of (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.32 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6525548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).