(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H10ClFN4O4S2 — CID 50873319

About (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873319) has the molecular formula C20H10ClFN4O4S2 and a molecular weight of 488.91 g/mol. Its IUPAC name is (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873319
• Molecular Formula: C20H10ClFN4O4S2
• Molecular Weight: 488.91 g/mol
• Exact Mass: 487.98
• IUPAC Name: (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(Oc3nc(Cl)ncc3F)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H10ClFN4O4S2/c21-19-23-10-15(22)17(24-19)30-14-7-1-11(2-8-14)9-16-18(27)25(20(31)32-16)12-3-5-13(6-4-12)26(28)29/h1-10H/b16-9+
• InChIKey: PFDJDNHQMNEPPC-CXUHLZMHSA-N
• XLogP: 5.38
• TPSA: 98.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.91
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873319) is (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Oc3nc(Cl)ncc3F)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PFDJDNHQMNEPPC-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H10ClFN4O4S2/c21-19-23-10-15(22)17(24-19)30-14-7-1-11(2-8-14)9-16-18(27)25(20(31)32-16)12-3-5-13(6-4-12)26(28)29/h1-10H/b16-9+.

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

(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.91 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).