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

C17H20N2O3S — CID 2987246

IUPACethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(C)c2ccccc2)nc1C
InChIInChI=1S/C17H20N2O3S/c1-4-22-16(21)15-12(3)18-17(23-15)19-14(20)10-11(2)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,18,19,20)
InChIKeyCNXCGJORYRWJTA-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.76
Rot. Bonds6

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

ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 2987246) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID2987246
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(C)c2ccccc2)nc1C
InChIInChI=1S/C17H20N2O3S/c1-4-22-16(21)15-12(3)18-17(23-15)19-14(20)10-11(2)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,18,19,20)
InChIKeyCNXCGJORYRWJTA-UHFFFAOYSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
CID 73239
Thiazole-5-carboxylic acid, 4-methyl-2-[N'-(4-methylbenzoyl)hydrazino]-, ethyl ester
CID 932966
Benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate
CID 752042
Methyl 2-{[3-(2-chlorophenyl)acryloyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 886106
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 896898
Ethyl 2-acetamido-4-phenylthiazole-5-carboxylate
CID 3941062
Ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4877095
Ethyl 4-phenyl-2-(phenylamino)thiazole-5-carboxylate
CID 10853437
Ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate (CID 2987246) is ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CC(C)c2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is CNXCGJORYRWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-22-16(21)15-12(3)18-17(23-15)19-14(20)10-11(2)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(3-phenylbutanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.76, 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-phenylbutanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2987246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).