(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14BrClFNO2S2 — CID 126184965

About (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126184965) has the molecular formula C19H14BrClFNO2S2 and a molecular weight of 486.82 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126184965
• Molecular Formula: C19H14BrClFNO2S2
• Molecular Weight: 486.82 g/mol
• Exact Mass: 484.93
• IUPAC Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O
• InChI: InChI=1S/C19H14BrClFNO2S2/c1-2-7-25-16-6-3-12(20)8-11(16)9-17-18(24)23(19(26)27-17)13-4-5-15(22)14(21)10-13/h3-6,8-10H,2,7H2,1H3/b17-9+
• InChIKey: NWTKYOOBEVUAQH-RQZCQDPDSA-N
• XLogP: 6.44
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.82
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126184965) is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O.

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

The InChIKey is NWTKYOOBEVUAQH-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H14BrClFNO2S2/c1-2-7-25-16-6-3-12(20)8-11(16)9-17-18(24)23(19(26)27-17)13-4-5-15(22)14(21)10-13/h3-6,8-10H,2,7H2,1H3/b17-9+.

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

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.82 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126184965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).