2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone

C11H13NOS — CID 87956422

IUPAC2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone
SMILESO=C(CS1=CNCC1)c1ccccc1
InChIInChI=1S/C11H13NOS/c13-11(8-14-7-6-12-9-14)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2
InChIKeyYKLCYBQOWODTRE-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.50
Rot. Bonds3

About 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone

2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone (PubChem CID 87956422) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone
PubChem CID87956422
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone
SMILESO=C(CS1=CNCC1)c1ccccc1
InChIInChI=1S/C11H13NOS/c13-11(8-14-7-6-12-9-14)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2
InChIKeyYKLCYBQOWODTRE-UHFFFAOYSA-N
XLogP1.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
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benzene;2-hydroxy-1-phenylethanone
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1-phenyl-2-[piperidin-4-yl(propyl)amino]ethanone
CID 62031069
1-phenylbutan-1-one
CID 10315
2-[ethyl(propyl)amino]-1-phenylethanone
CID 43795306
CID 173152165
CID 173152165
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenyl(111C)propan-1-one
CID 11159350
azane;bis(benzenecarbothioic S-acid);pyrrolidine
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1-phenylbutan-1-one;hydrobromide
CID 139638507

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone (CID 87956422) is 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone is O=C(CS1=CNCC1)c1ccccc1.
What is the InChIKey of 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone?
The InChIKey is YKLCYBQOWODTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-11(8-14-7-6-12-9-14)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2.
What are the key properties of 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone?
2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone has a molecular weight of 207.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 87956422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).