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

C13H13NO2S — CID 6248443

IUPAC(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C(=O)/C=C1/SCC(=O)N1C
InChIInChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3/b13-7+
InChIKeyYSQSLFIVXOKSGK-NTUHNPAUSA-N
MW247.32 g/mol
LogP2.22
Rot. Bonds2

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

(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 6248443) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID6248443
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C(=O)/C=C1/SCC(=O)N1C
InChIInChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3/b13-7+
InChIKeyYSQSLFIVXOKSGK-NTUHNPAUSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 6248443) is (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is Cc1ccccc1C(=O)/C=C1/SCC(=O)N1C.
What is the InChIKey of (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is YSQSLFIVXOKSGK-NTUHNPAUSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3/b13-7+.
What are the key properties of (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6248443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).