(5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12N2O2S2 — CID 122713550

IUPAC(5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccccc1
InChIInChI=1S/C17H12N2O2S2/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)23-15)18-11-13-4-2-1-3-5-13/h1-11,20H/b15-10+,18-11+
InChIKeyXCLZMNJBBBTJCU-MIKCAUBTSA-N
MW340.43 g/mol
LogP3.63
Rot. Bonds3

About (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713550) has the molecular formula C17H12N2O2S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713550
Molecular FormulaC17H12N2O2S2
Molecular Weight340.43 g/mol
Exact Mass340.03
IUPAC Name(5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccccc1
InChIInChI=1S/C17H12N2O2S2/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)23-15)18-11-13-4-2-1-3-5-13/h1-11,20H/b15-10+,18-11+
InChIKeyXCLZMNJBBBTJCU-MIKCAUBTSA-N
XLogP3.63
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-hydroxyphenyl)methylidene]-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135650601
o-Hydroxybenzylideneaminorhodanine
CID 97410
Rhodanine, 3-salicylideneamino-
CID 135473713
N'-(4-hydroxybenzylidene)-3,4-dimethyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 135426219
4-Thiazolidinone, 3-(((2-hydroxyphenyl)methylene)amino)-5-(phenylmethylene)-2-thioxo-
CID 135418575
2-((5-(Benzylthio)1,3,4-thiadiazol-2-YL)thio)N'-(4-HO-benzylidene)acetohydrazide
CID 135642138
(Z)-3-Amino-5-(4''-hydroxybenzylidene)-2-thioxothiazolidin-4-one
CID 1287044
Alr2-IN-3
CID 135548678
(E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-phenylprop-2-enamide
CID 136276906
Alr2-IN-2
CID 166176995
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172451219
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(E)-(2-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172457265

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713550) is (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccccc1.
What is the InChIKey of (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XCLZMNJBBBTJCU-MIKCAUBTSA-N. The full InChI is InChI=1S/C17H12N2O2S2/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)23-15)18-11-13-4-2-1-3-5-13/h1-11,20H/b15-10+,18-11+.
What are the key properties of (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 340.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).