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

C15H18N2O3S2 — CID 4159425

IUPAC5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
SMILESC=CC/N=C1\SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18N2O3S2/c1-4-10-16-15-17(14(18)13(5-2)21-15)22(19,20)12-8-6-11(3)7-9-12/h4,6-9,13H,1,5,10H2,2-3H3/b16-15-
InChIKeyZJDWCHRJZCPTOP-NXVVXOECSA-N
MW338.45 g/mol
LogP2.58
Rot. Bonds5

About 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one

5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one (PubChem CID 4159425) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
PubChem CID4159425
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one
SMILESC=CC/N=C1\SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18N2O3S2/c1-4-10-16-15-17(14(18)13(5-2)21-15)22(19,20)12-8-6-11(3)7-9-12/h4,6-9,13H,1,5,10H2,2-3H3/b16-15-
InChIKeyZJDWCHRJZCPTOP-NXVVXOECSA-N
XLogP2.58
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one (CID 4159425) is 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one is C=CC/N=C1\SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
The InChIKey is ZJDWCHRJZCPTOP-NXVVXOECSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-4-10-16-15-17(14(18)13(5-2)21-15)22(19,20)12-8-6-11(3)7-9-12/h4,6-9,13H,1,5,10H2,2-3H3/b16-15-.
What are the key properties of 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one?
5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one has a molecular weight of 338.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-methylphenyl)sulfonyl-2-prop-2-enylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4159425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).