3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

C13H11NO2S — CID 172677917

IUPAC3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C=CO
InChIInChI=1S/C13H11NO2S/c1-9-12(11(16)7-8-15)17-13(14-9)10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeyMXPZUKQPZIZJBC-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.37
Rot. Bonds3

About 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 172677917) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID172677917
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C=CO
InChIInChI=1S/C13H11NO2S/c1-9-12(11(16)7-8-15)17-13(14-9)10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeyMXPZUKQPZIZJBC-UHFFFAOYSA-N
XLogP3.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(pyridin-3-ylamino)prop-2-en-1-one
CID 1477662
2-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 14318557
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654
methanidyl-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)azanium
CID 59280512
N-ethyl-N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 134058026
1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 86885647
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 75176342
(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
N-(2-hydroxyphenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 46666287
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 172677917) is 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1nc(-c2ccccc2)sc1C(=O)C=CO.
What is the InChIKey of 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is MXPZUKQPZIZJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-12(11(16)7-8-15)17-13(14-9)10-5-3-2-4-6-10/h2-8,15H,1H3.
What are the key properties of 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 245.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 172677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).