(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16BrNO2S2 — CID 126345373

IUPAC(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1Br
InChIInChI=1S/C19H16BrNO2S2/c1-3-23-16-9-8-13(10-14(16)20)11-17-18(22)21(19(24)25-17)15-7-5-4-6-12(15)2/h4-11H,3H2,1-2H3/b17-11-
InChIKeyGAOTXMGVWHSMSD-BOPFTXTBSA-N
MW434.38 g/mol
LogP5.56
Rot. Bonds4

About (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345373) has the molecular formula C19H16BrNO2S2 and a molecular weight of 434.38 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345373
Molecular FormulaC19H16BrNO2S2
Molecular Weight434.38 g/mol
Exact Mass432.98
IUPAC Name(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1Br
InChIInChI=1S/C19H16BrNO2S2/c1-3-23-16-9-8-13(10-14(16)20)11-17-18(22)21(19(24)25-17)15-7-5-4-6-12(15)2/h4-11H,3H2,1-2H3/b17-11-
InChIKeyGAOTXMGVWHSMSD-BOPFTXTBSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-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

(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719831
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349832
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354772
2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863291
(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351936
(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334867
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340375
(5E)-5-[(4-ethylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328779
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345373) is (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GAOTXMGVWHSMSD-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16BrNO2S2/c1-3-23-16-9-8-13(10-14(16)20)11-17-18(22)21(19(24)25-17)15-7-5-4-6-12(15)2/h4-11H,3H2,1-2H3/b17-11-.
What are the key properties of (5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.38 g/mol, XLogP of 5.56, 4 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-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).