2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

C11H8ClNO2S — CID 4868407

IUPAC2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=CC(=O)c2cccc(Cl)c2)N1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)9(14)5-11-13-10(15)6-16-11/h1-5H,6H2,(H,13,15)
InChIKeyJRGMCBIWDZWFLJ-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.23
Rot. Bonds2

About 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 4868407) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID4868407
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=CC(=O)c2cccc(Cl)c2)N1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)9(14)5-11-13-10(15)6-16-11/h1-5H,6H2,(H,13,15)
InChIKeyJRGMCBIWDZWFLJ-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 6221738
2-[2-(4-Methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 830027
(2E)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 5742533
2-(2-Oxo-2-phenylethylidene)-1,3-thiazolidin-4-one
CID 870646
(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 2120108
Ethanone, 1-(4-chlorophenyl)-2-(2-thiazolidinylideno)-
CID 5376906
5-[[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459953
(5Z)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53376575
(5E)-5-[[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70697474
2-[2-(4-Chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 870635
(2Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 2120340
2-(2-(2-Methylphenyl)-2-oxoethylidene)-1,3-thiazolidin-4-one
CID 2120107

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 4868407) is 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is O=C1CSC(=CC(=O)c2cccc(Cl)c2)N1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is JRGMCBIWDZWFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)9(14)5-11-13-10(15)6-16-11/h1-5H,6H2,(H,13,15).
What are the key properties of 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 253.71 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4868407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).