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

C16H18N2O3S — CID 2072961

IUPACethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C
InChIInChI=1S/C16H18N2O3S/c1-3-21-15(20)14-11(2)17-16(22-14)18-13(19)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19)
InChIKeyBJXDFBXFGUIMRQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.20
Rot. Bonds6

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

ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 2072961) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID2072961
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C
InChIInChI=1S/C16H18N2O3S/c1-3-21-15(20)14-11(2)17-16(22-14)18-13(19)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19)
InChIKeyBJXDFBXFGUIMRQ-UHFFFAOYSA-N
XLogP3.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
ethyl 2-[3-(4-ethylphenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108807240
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91639054
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
ethyl 2-[3-(4-methylphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559958
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate (CID 2072961) is ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is BJXDFBXFGUIMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-21-15(20)14-11(2)17-16(22-14)18-13(19)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2072961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).