3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one

C13H14N2O3S2 — CID 655314

IUPAC3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
SMILESC=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O3S2/c1-3-8-14-13-15(12(16)9-19-13)20(17,18)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3/b14-13-
InChIKeyUGQLSVQUMXLDJI-YPKPFQOOSA-N
MW310.40 g/mol
LogP1.80
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one

3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one (PubChem CID 655314) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
PubChem CID655314
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
SMILESC=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O3S2/c1-3-8-14-13-15(12(16)9-19-13)20(17,18)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3/b14-13-
InChIKeyUGQLSVQUMXLDJI-YPKPFQOOSA-N
XLogP1.80
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)sulfonyl]-2-(methylthio)-4,5-dihydro-1H-imidazole
CID 731318
2-(1-Azabut-3-enylidene)-5-methyl-3-(phenylsulfonyl)-1,3-thiazolidin-4-one
CID 2998776
2-(1-Azabut-3-enylidene)-5-ethyl-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidin-4-one
CID 4159425
4-[2-[(4-Oxo-1,3-thiazolidin-2-ylidene)amino]ethyl]benzenesulfonamide
CID 137644307
(2Z)-2-(allylimino)-5,5-dimethyl-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidin-4-one
CID 1581676
(5Z)-5-(dimethylaminomethylidene)-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
CID 1784127
2-[(Z)-Allylimino]-3-benzenesulfonyl-thiazolidin-4-one
CID 653159
N-[(2E,5E)-5-[(dimethylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzene-1-sulfonamide
CID 6507305
4-methyl-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)benzenesulfonamide
CID 135422665
N-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 135966000
(NZ)-N-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 6507304
4-methyl-N-(4-oxo-1,3-thiazol-2-yl)benzenesulfonamide
CID 135463725

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one (CID 655314) is 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one is C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The InChIKey is UGQLSVQUMXLDJI-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-8-14-13-15(12(16)9-19-13)20(17,18)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3/b14-13-.
What are the key properties of 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one has a molecular weight of 310.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 655314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).