prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate

C17H18N2O3S — CID 110441503

IUPACprop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C
InChIInChI=1S/C17H18N2O3S/c1-3-11-22-16(21)15-12(2)18-17(23-15)19-14(20)10-9-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,18,19,20)
InChIKeyHGLMHPOTSIYPRU-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.37
Rot. Bonds7

About prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 110441503) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID110441503
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameprop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C
InChIInChI=1S/C17H18N2O3S/c1-3-11-22-16(21)15-12(2)18-17(23-15)19-14(20)10-9-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,18,19,20)
InChIKeyHGLMHPOTSIYPRU-UHFFFAOYSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108796397
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
CID 46305004
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108794819
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82358531
prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39149038
prop-2-enyl 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate (CID 110441503) is prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C.
What is the InChIKey of prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is HGLMHPOTSIYPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-11-22-16(21)15-12(2)18-17(23-15)19-14(20)10-9-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,18,19,20).
What are the key properties of prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110441503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).