5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H9BrFNO3S2 — CID 1259691

IUPAC5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc3c(cc2Br)OCO3)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C17H9BrFNO3S2/c18-12-7-14-13(22-8-23-14)5-9(12)6-15-16(21)20(17(24)25-15)11-3-1-10(19)2-4-11/h1-7H,8H2
InChIKeyFIYRUBYAMIIVTH-UHFFFAOYSA-N
MW438.30 g/mol
LogP4.72
Rot. Bonds2

About 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1259691) has the molecular formula C17H9BrFNO3S2 and a molecular weight of 438.30 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1259691
Molecular FormulaC17H9BrFNO3S2
Molecular Weight438.30 g/mol
Exact Mass436.92
IUPAC Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc3c(cc2Br)OCO3)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C17H9BrFNO3S2/c18-12-7-14-13(22-8-23-14)5-9(12)6-15-16(21)20(17(24)25-15)11-3-1-10(19)2-4-11/h1-7H,8H2
InChIKeyFIYRUBYAMIIVTH-UHFFFAOYSA-N
XLogP4.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1203684
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2253111
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2939296
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336027
3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1284932
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2248075
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581
(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27130699
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1259691) is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc3c(cc2Br)OCO3)SC(=S)N1c1ccc(F)cc1.
What is the InChIKey of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FIYRUBYAMIIVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrFNO3S2/c18-12-7-14-13(22-8-23-14)5-9(12)6-15-16(21)20(17(24)25-15)11-3-1-10(19)2-4-11/h1-7H,8H2.
What are the key properties of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.30 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1259691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).