[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C17H18N2O3S — CID 18092196

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2O3S/c1-4-9-18-15(20)12(3)22-17(21)14-10-23-16(19-14)13-7-5-11(2)6-8-13/h4-8,10,12H,1,9H2,2-3H3,(H,18,20)
InChIKeyWRWMQTKUNUMWBN-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.97
Rot. Bonds6

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 18092196) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID18092196
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2O3S/c1-4-9-18-15(20)12(3)22-17(21)14-10-23-16(19-14)13-7-5-11(2)6-8-13/h4-8,10,12H,1,9H2,2-3H3,(H,18,20)
InChIKeyWRWMQTKUNUMWBN-UHFFFAOYSA-N
XLogP2.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.97
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

[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310472
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736678
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824527
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991954
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838083
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46826981
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 18091965
2-[4-(2-methylpropoxy)phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46066049

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 18092196) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is C=CCNC(=O)C(C)OC(=O)c1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is WRWMQTKUNUMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-9-18-15(20)12(3)22-17(21)14-10-23-16(19-14)13-7-5-11(2)6-8-13/h4-8,10,12H,1,9H2,2-3H3,(H,18,20).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 18092196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).