(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H8Cl2N2O3S2 — CID 126353524

About (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353524) has the molecular formula C16H8Cl2N2O3S2 and a molecular weight of 411.29 g/mol. Its IUPAC name is (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126353524
• Molecular Formula: C16H8Cl2N2O3S2
• Molecular Weight: 411.29 g/mol
• Exact Mass: 409.94
• IUPAC Name: (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C16H8Cl2N2O3S2/c17-12-5-2-6-13(18)11(12)8-14-15(21)19(16(24)25-14)9-3-1-4-10(7-9)20(22)23/h1-8H/b14-8-
• InChIKey: MLKRWECACPNHDX-ZSOIEALJSA-N
• XLogP: 5.31
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.29
LogP ≤ 5	5.31
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)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353524) is (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MLKRWECACPNHDX-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H8Cl2N2O3S2/c17-12-5-2-6-13(18)11(12)8-14-15(21)19(16(24)25-14)9-3-1-4-10(7-9)20(22)23/h1-8H/b14-8-.

What are the key properties of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.29 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).