(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one

C12H12N2O2S — CID 135766028

IUPAC(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(/N=C2/NC(=O)[C@H](C)S2)c1
InChIInChI=1S/C12H12N2O2S/c1-7(15)9-4-3-5-10(6-9)13-12-14-11(16)8(2)17-12/h3-6,8H,1-2H3,(H,13,14,16)/t8-/m0/s1
InChIKeyLJQBNKQCSJSWCL-QMMMGPOBSA-N
MW248.31 g/mol
LogP2.13
Rot. Bonds2

About (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one

(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135766028) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one
PubChem CID135766028
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(/N=C2/NC(=O)[C@H](C)S2)c1
InChIInChI=1S/C12H12N2O2S/c1-7(15)9-4-3-5-10(6-9)13-12-14-11(16)8(2)17-12/h3-6,8H,1-2H3,(H,13,14,16)/t8-/m0/s1
InChIKeyLJQBNKQCSJSWCL-QMMMGPOBSA-N
XLogP2.13
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one (CID 135766028) is (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one is CC(=O)c1cccc(/N=C2/NC(=O)[C@H](C)S2)c1.
What is the InChIKey of (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is LJQBNKQCSJSWCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7(15)9-4-3-5-10(6-9)13-12-14-11(16)8(2)17-12/h3-6,8H,1-2H3,(H,13,14,16)/t8-/m0/s1.
What are the key properties of (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one?
(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 248.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135766028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).