(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H14Br2FNO2S2 — CID 126345168

About (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345168) has the molecular formula C23H14Br2FNO2S2 and a molecular weight of 579.31 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126345168
• Molecular Formula: C23H14Br2FNO2S2
• Molecular Weight: 579.31 g/mol
• Exact Mass: 576.88
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)SC(=S)N1c1ccc(Br)cc1
• InChI: InChI=1S/C23H14Br2FNO2S2/c24-16-4-8-18(9-5-16)27-22(28)21(31-23(27)30)12-15-3-10-20(19(25)11-15)29-13-14-1-6-17(26)7-2-14/h1-12H,13H2/b21-12-
• InChIKey: DMYHFXIXRIDWLS-MTJSOVHGSA-N
• XLogP: 7.34
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.31
LogP ≤ 5	7.34
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 (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345168) is (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)SC(=S)N1c1ccc(Br)cc1.

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

The InChIKey is DMYHFXIXRIDWLS-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H14Br2FNO2S2/c24-16-4-8-18(9-5-16)27-22(28)21(31-23(27)30)12-15-3-10-20(19(25)11-15)29-13-14-1-6-17(26)7-2-14/h1-12H,13H2/b21-12-.

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

(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 579.31 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).