(2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

C20H15ClN4O4S2 — CID 18844823

About (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18844823) has the molecular formula C20H15ClN4O4S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18844823
• Molecular Formula: C20H15ClN4O4S2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.02
• IUPAC Name: (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C1=N/c1nc(C)cs1
• InChI: InChI=1S/C20H15ClN4O4S2/c1-3-24-18(26)17(31-20(24)23-19-22-11(2)10-30-19)9-13-5-7-16(29-13)14-6-4-12(25(27)28)8-15(14)21/h4-10H,3H2,1-2H3/b17-9+,23-20+
• InChIKey: JOWNKHAJSBDLGB-UAZBVMIMSA-N
• XLogP: 5.90
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18844823) is (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C1=N/c1nc(C)cs1.

What is the InChIKey of (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is JOWNKHAJSBDLGB-UAZBVMIMSA-N. The full InChI is InChI=1S/C20H15ClN4O4S2/c1-3-24-18(26)17(31-20(24)23-19-22-11(2)10-30-19)9-13-5-7-16(29-13)14-6-4-12(25(27)28)8-15(14)21/h4-10H,3H2,1-2H3/b17-9+,23-20+.

What are the key properties of (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

(2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 474.95 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).