(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16BrNOS2 — CID 18841307

IUPAC(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1/SC(=S)N(c2cc(C)ccc2C)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNOS2/c1-11-4-5-12(2)16(10-11)21-18(22)17(24-19(21)23)13(3)14-6-8-15(20)9-7-14/h4-10H,1-3H3/b17-13-
InChIKeyISHPLHILYNLBHC-LGMDPLHJSA-N
MW418.38 g/mol
LogP5.86
Rot. Bonds2

About (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18841307) has the molecular formula C19H16BrNOS2 and a molecular weight of 418.38 g/mol. Its IUPAC name is (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18841307
Molecular FormulaC19H16BrNOS2
Molecular Weight418.38 g/mol
Exact Mass416.99
IUPAC Name(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1/SC(=S)N(c2cc(C)ccc2C)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNOS2/c1-11-4-5-12(2)16(10-11)21-18(22)17(24-19(21)23)13(3)14-6-8-15(20)9-7-14/h4-10H,1-3H3/b17-13-
InChIKeyISHPLHILYNLBHC-LGMDPLHJSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18841307) is (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C/C(=C1/SC(=S)N(c2cc(C)ccc2C)C1=O)c1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ISHPLHILYNLBHC-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H16BrNOS2/c1-11-4-5-12(2)16(10-11)21-18(22)17(24-19(21)23)13(3)14-6-8-15(20)9-7-14/h4-10H,1-3H3/b17-13-.
What are the key properties of (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.38 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(4-bromophenyl)ethylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).