(5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17ClFNO3S2 — CID 19581665

About (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19581665) has the molecular formula C20H17ClFNO3S2 and a molecular weight of 437.95 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 19581665
• Molecular Formula: C20H17ClFNO3S2
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.03
• IUPAC Name: (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)c(Cl)cc1OC(C)C
• InChI: InChI=1S/C20H17ClFNO3S2/c1-11(2)26-17-10-15(21)12(8-16(17)25-3)9-18-19(24)23(20(27)28-18)14-6-4-13(22)5-7-14/h4-11H,1-3H3/b18-9+
• InChIKey: REGQFAXIOMNLBZ-GIJQJNRQSA-N
• XLogP: 5.68
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	5.68
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19581665) is (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)c(Cl)cc1OC(C)C.

What is the InChIKey of (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is REGQFAXIOMNLBZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H17ClFNO3S2/c1-11(2)26-17-10-15(21)12(8-16(17)25-3)9-18-19(24)23(20(27)28-18)14-6-4-13(22)5-7-14/h4-11H,1-3H3/b18-9+.

What are the key properties of (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.95 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19581665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).