[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate

C16H18N2O3S — CID 2629045

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-4-15(20)21-9-14(19)18-16-17-13(10-22-16)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyZXOFPKCYQALRSE-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.40
Rot. Bonds6

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate (PubChem CID 2629045) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
PubChem CID2629045
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-4-15(20)21-9-14(19)18-16-17-13(10-22-16)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyZXOFPKCYQALRSE-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848069
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2449815
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418699
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504627
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 3-phenylpropanoate
CID 23851559
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284492
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651285
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55442221
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23799741

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate (CID 2629045) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate?
The InChIKey is ZXOFPKCYQALRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-4-15(20)21-9-14(19)18-16-17-13(10-22-16)12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate has a molecular weight of 318.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate is sourced from PubChem (CID 2629045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).