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

C17H12N2O2S2 — CID 135418575

IUPAC(5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2)SC(=S)N1/N=C/c1ccccc1O
InChIInChI=1S/C17H12N2O2S2/c20-14-9-5-4-8-13(14)11-18-19-16(21)15(23-17(19)22)10-12-6-2-1-3-7-12/h1-11,20H/b15-10+,18-11+
InChIKeyYWCSHUSCRWANQW-MIKCAUBTSA-N
MW340.43 g/mol
LogP3.63
Rot. Bonds3

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

(5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135418575) has the molecular formula C17H12N2O2S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135418575
Molecular FormulaC17H12N2O2S2
Molecular Weight340.43 g/mol
Exact Mass340.03
IUPAC Name(5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2)SC(=S)N1/N=C/c1ccccc1O
InChIInChI=1S/C17H12N2O2S2/c20-14-9-5-4-8-13(14)11-18-19-16(21)15(23-17(19)22)10-12-6-2-1-3-7-12/h1-11,20H/b15-10+,18-11+
InChIKeyYWCSHUSCRWANQW-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': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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
3-Amino-5-(2-hydroxy-benzylidene)-2-thioxo-thiazolidin-4-one
CID 6202466
(2E)-N'-[(E)-2-Hydroxybenzylidene]-3-phenylprop-2-enohydrazide
CID 136229843
2((5-(Benzylthio)-1,3,4-thiadiazol-2-YL)thio)N'-(2-HO-benzylidene)acetohydrazide
CID 135642140
Alr2-IN-3
CID 135548678
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
(5Z)-3-[(E)-benzylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172463273
(5Z)-3-[(E)-(2-chlorophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172468670

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135418575) is (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2)SC(=S)N1/N=C/c1ccccc1O.
What is the InChIKey of (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YWCSHUSCRWANQW-MIKCAUBTSA-N. The full InChI is InChI=1S/C17H12N2O2S2/c20-14-9-5-4-8-13(14)11-18-19-16(21)15(23-17(19)22)10-12-6-2-1-3-7-12/h1-11,20H/b15-10+,18-11+.
What are the key properties of (5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-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)-5-benzylidene-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135418575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).