(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H10ClNOS2 — CID 2199419

IUPAC(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\C=C\c2ccccc2Cl)SC1=S
InChIInChI=1S/C13H10ClNOS2/c1-15-12(16)11(18-13(15)17)8-4-6-9-5-2-3-7-10(9)14/h2-8H,1H3/b6-4+,11-8+
InChIKeyLQUBWTOKYXRSPT-JRRWEWNMSA-N
MW295.82 g/mol
LogP3.73
Rot. Bonds2

About (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2199419) has the molecular formula C13H10ClNOS2 and a molecular weight of 295.82 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2199419
Molecular FormulaC13H10ClNOS2
Molecular Weight295.82 g/mol
Exact Mass294.99
IUPAC Name(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\C=C\c2ccccc2Cl)SC1=S
InChIInChI=1S/C13H10ClNOS2/c1-15-12(16)11(18-13(15)17)8-4-6-9-5-2-3-7-10(9)14/h2-8H,1H3/b6-4+,11-8+
InChIKeyLQUBWTOKYXRSPT-JRRWEWNMSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 53.73
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'}

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Related Compounds

(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350615
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260634
(5E)-5-[[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137059845
(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96882328
5-[[3,5-dichloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3810365
5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342372
5-cinnamylidene-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2924095
(5E)-5-[(4-chloroquinolin-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129577

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2199419) is (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\C=C\c2ccccc2Cl)SC1=S.
What is the InChIKey of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LQUBWTOKYXRSPT-JRRWEWNMSA-N. The full InChI is InChI=1S/C13H10ClNOS2/c1-15-12(16)11(18-13(15)17)8-4-6-9-5-2-3-7-10(9)14/h2-8H,1H3/b6-4+,11-8+.
What are the key properties of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.82 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2199419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).