(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H14BrClFNO3S2 — CID 126184701

About (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126184701) has the molecular formula C21H14BrClFNO3S2 and a molecular weight of 526.84 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126184701
• Molecular Formula: C21H14BrClFNO3S2
• Molecular Weight: 526.84 g/mol
• Exact Mass: 524.93
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1OCC
• InChI: InChI=1S/C21H14BrClFNO3S2/c1-3-7-28-19-14(22)8-12(9-17(19)27-4-2)10-18-20(26)25(21(29)30-18)13-5-6-16(24)15(23)11-13/h1,5-6,8-11H,4,7H2,2H3/b18-10-
• InChIKey: HYRYPPRRIUKJST-ZDLGFXPLSA-N
• XLogP: 6.06
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.84
LogP ≤ 5	6.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126184701) is (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1OCC.

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

The InChIKey is HYRYPPRRIUKJST-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H14BrClFNO3S2/c1-3-7-28-19-14(22)8-12(9-17(19)27-4-2)10-18-20(26)25(21(29)30-18)13-5-6-16(24)15(23)11-13/h1,5-6,8-11H,4,7H2,2H3/b18-10-.

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

(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 526.84 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126184701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).