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

C21H13ClN2O4S2 — CID 2287822

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

(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2287822) has the molecular formula C21H13ClN2O4S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2287822
• Molecular Formula: C21H13ClN2O4S2
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.00
• IUPAC Name: (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)o2)cc1Cl
• InChI: InChI=1S/C21H13ClN2O4S2/c1-12-5-6-13(9-17(12)22)18-8-7-16(28-18)11-19-20(25)23(21(29)30-19)14-3-2-4-15(10-14)24(26)27/h2-11H,1H3/b19-11-
• InChIKey: CQRABXQATYUHGM-ODLFYWEKSA-N
• XLogP: 6.22
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2287822) is (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)o2)cc1Cl.

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

The InChIKey is CQRABXQATYUHGM-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H13ClN2O4S2/c1-12-5-6-13(9-17(12)22)18-8-7-16(28-18)11-19-20(25)23(21(29)30-19)14-3-2-4-15(10-14)24(26)27/h2-11H,1H3/b19-11-.

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

(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.93 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2287822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).