3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one

C13H14N2O3S2 — CID 2998776

IUPAC3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
SMILESC=CC/N=C1\SC(C)C(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S2/c1-3-9-14-13-15(12(16)10(2)19-13)20(17,18)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b14-13-
InChIKeyPJJITABFDXOZBX-YPKPFQOOSA-N
MW310.40 g/mol
LogP1.88
Rot. Bonds4

About 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one

3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one (PubChem CID 2998776) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
PubChem CID2998776
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
SMILESC=CC/N=C1\SC(C)C(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S2/c1-3-9-14-13-15(12(16)10(2)19-13)20(17,18)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b14-13-
InChIKeyPJJITABFDXOZBX-YPKPFQOOSA-N
XLogP1.88
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 ≤ 51.88
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

2-[(Z)-Allylimino]-3-(toluene-4-sulfonyl)-thiazolidin-4-one
CID 655314
1-(Benzenesulfonyl)-2-ethylsulfanyl-4,5-dihydroimidazole
CID 2148549
2-(1-Azabut-3-enylidene)-5-ethyl-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidin-4-one
CID 4159425
(2Z)-2-(allylimino)-5,5-dimethyl-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidin-4-one
CID 1581676
N-[(2Z)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 9660877
2-[(Z)-Allylimino]-3-benzenesulfonyl-thiazolidin-4-one
CID 653159
N-[(2Z)-3-ethyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 6516792
N-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 2341102
CID 3683002
CID 3683002
(E)-N-(3-allyl-4-oxothiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 5640604
(E)-N-(3-ethyl-5-methyl-4-oxothiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 5894093
(E)-N-(3,5-diethyl-4-oxothiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 6144902

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one (CID 2998776) is 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one is C=CC/N=C1\SC(C)C(=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The InChIKey is PJJITABFDXOZBX-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-9-14-13-15(12(16)10(2)19-13)20(17,18)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b14-13-.
What are the key properties of 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one has a molecular weight of 310.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-methyl-2-prop-2-enylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2998776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).