1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone

C13H16N2OS — CID 2327140

IUPAC1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
SMILES[H]/N=C1\SCCN1CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H16N2OS/c1-2-10-3-5-11(6-4-10)12(16)9-15-7-8-17-13(15)14/h3-6,14H,2,7-9H2,1H3/b14-13-
InChIKeyKBBPCAFNLRNHHW-YPKPFQOOSA-N
MW248.35 g/mol
LogP2.42
Rot. Bonds4

About 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone

1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone (PubChem CID 2327140) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
PubChem CID2327140
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
SMILES[H]/N=C1\SCCN1CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H16N2OS/c1-2-10-3-5-11(6-4-10)12(16)9-15-7-8-17-13(15)14/h3-6,14H,2,7-9H2,1H3/b14-13-
InChIKeyKBBPCAFNLRNHHW-YPKPFQOOSA-N
XLogP2.42
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pifithrin
CID 9929138
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 4817
1-[1,1'-Biphenyl]-4-yl-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)ethanone
CID 630212
2-(2-Imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 2487687
2-(2-Imino-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 9886207
2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-phenyl-1-ethanone hydrobromide
CID 10132736
CID 15944810
CID 15944810
1-(4-Ethylphenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone;hydrobromide
CID 16236318
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
CID 3787830
2-(Benzyl(4,5-dihydrothiazol-2-yl)amino)-1-(p-tolyl)ethanone hydrobromide
CID 12006283
5-[(4-Acetylphenyl)methyl]-2-imino-1,3-thiazolidin-4-one
CID 137629477
2-(2-Iminothiazolidin-3-yl)-1-phenylethan-1-one
CID 81157

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone (CID 2327140) is 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone is [H]/N=C1\SCCN1CC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
The InChIKey is KBBPCAFNLRNHHW-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-10-3-5-11(6-4-10)12(16)9-15-7-8-17-13(15)14/h3-6,14H,2,7-9H2,1H3/b14-13-.
What are the key properties of 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone?
1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone has a molecular weight of 248.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 2327140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).