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

C20H14ClFN4O2S2 — CID 126199393

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

(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126199393) has the molecular formula C20H14ClFN4O2S2 and a molecular weight of 460.94 g/mol. Its IUPAC name is (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126199393
• Molecular Formula: C20H14ClFN4O2S2
• Molecular Weight: 460.94 g/mol
• Exact Mass: 460.02
• IUPAC Name: (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)n1N1C(=O)/C(=C\c2cccc(Oc3nc(Cl)ncc3F)c2)SC1=S
• InChI: InChI=1S/C20H14ClFN4O2S2/c1-11-6-7-12(2)25(11)26-18(27)16(30-20(26)29)9-13-4-3-5-14(8-13)28-17-15(22)10-23-19(21)24-17/h3-10H,1-2H3/b16-9+
• InChIKey: DHKAQGCNLDZTHT-CXUHLZMHSA-N
• XLogP: 5.02
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126199393) is (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C\c2cccc(Oc3nc(Cl)ncc3F)c2)SC1=S.

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

The InChIKey is DHKAQGCNLDZTHT-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H14ClFN4O2S2/c1-11-6-7-12(2)25(11)26-18(27)16(30-20(26)29)9-13-4-3-5-14(8-13)28-17-15(22)10-23-19(21)24-17/h3-10H,1-2H3/b16-9+.

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

(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126199393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).