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

C17H12BrNO2S2 — CID 2296920

IUPAC(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H12BrNO2S2/c18-13-8-12(6-7-14(13)20)9-15-16(21)19(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,20H,10H2/b15-9-
InChIKeyRARXLSGXKDPZGP-DHDCSXOGSA-N
MW406.33 g/mol
LogP4.56
Rot. Bonds3

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

(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2296920) has the molecular formula C17H12BrNO2S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2296920
Molecular FormulaC17H12BrNO2S2
Molecular Weight406.33 g/mol
Exact Mass404.95
IUPAC Name(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H12BrNO2S2/c18-13-8-12(6-7-14(13)20)9-15-16(21)19(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,20H,10H2/b15-9-
InChIKeyRARXLSGXKDPZGP-DHDCSXOGSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
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)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-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

3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
(5E)-3-benzyl-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357292
(5Z)-5-(2,1,3-benzothiadiazol-5-ylmethylidene)-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70688587
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126129538
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4524259
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2296920) is (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RARXLSGXKDPZGP-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12BrNO2S2/c18-13-8-12(6-7-14(13)20)9-15-16(21)19(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,20H,10H2/b15-9-.
What are the key properties of (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2296920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).