(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17BrClNO3S2 — CID 126348963

About (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348963) has the molecular formula C20H17BrClNO3S2 and a molecular weight of 498.85 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126348963
• Molecular Formula: C20H17BrClNO3S2
• Molecular Weight: 498.85 g/mol
• Exact Mass: 496.95
• IUPAC Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OC(C)C
• InChI: InChI=1S/C20H17BrClNO3S2/c1-11(2)26-16-7-4-12(8-17(16)25-3)9-18-19(24)23(20(27)28-18)13-5-6-14(21)15(22)10-13/h4-11H,1-3H3/b18-9-
• InChIKey: DAIAIYQWEJMMRM-NVMNQCDNSA-N
• XLogP: 6.30
• 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	498.85
LogP ≤ 5	6.30
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 (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348963) is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OC(C)C.

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

The InChIKey is DAIAIYQWEJMMRM-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H17BrClNO3S2/c1-11(2)26-16-7-4-12(8-17(16)25-3)9-18-19(24)23(20(27)28-18)13-5-6-14(21)15(22)10-13/h4-11H,1-3H3/b18-9-.

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

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.85 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).