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

C12H11NO2S — CID 2120108

IUPAC(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C(=O)/C=C1\NC(=O)CS1
InChIInChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)10(14)6-12-13-11(15)7-16-12/h2-6H,7H2,1H3,(H,13,15)/b12-6+
InChIKeyWIBUPYDOTYSKFW-WUXMJOGZSA-N
MW233.29 g/mol
LogP1.88
Rot. Bonds2

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

(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 2120108) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID2120108
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C(=O)/C=C1\NC(=O)CS1
InChIInChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)10(14)6-12-13-11(15)7-16-12/h2-6H,7H2,1H3,(H,13,15)/b12-6+
InChIKeyWIBUPYDOTYSKFW-WUXMJOGZSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.88
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-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 5715382
(2E)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 6221738
(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 6248443
(E)-2-(5-(2-methylbenzyl)-4-oxothiazolidin-2-ylidene)-3-oxobutanenitrile
CID 16682515
2-[2-(4-Methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 830027
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5701554
(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
3-[(1,4-Dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]propanamide
CID 320880
5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459948
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 2120108) is (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is Cc1ccccc1C(=O)/C=C1\NC(=O)CS1.
What is the InChIKey of (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is WIBUPYDOTYSKFW-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)10(14)6-12-13-11(15)7-16-12/h2-6H,7H2,1H3,(H,13,15)/b12-6+.
What are the key properties of (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 233.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2120108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).