[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate

C16H18N2O3S — CID 7197599

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H18N2O3S/c1-11-3-5-13(6-4-11)16-18-14(10-22-16)9-21-15(20)7-8-17-12(2)19/h3-6,10H,7-9H2,1-2H3,(H,17,19)
InChIKeyHZDMWLHCHCVUAA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.69
Rot. Bonds6

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate (PubChem CID 7197599) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
PubChem CID7197599
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C16H18N2O3S/c1-11-3-5-13(6-4-11)16-18-14(10-22-16)9-21-15(20)7-8-17-12(2)19/h3-6,10H,7-9H2,1-2H3,(H,17,19)
InChIKeyHZDMWLHCHCVUAA-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate
CID 7805466
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735177
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)propanoate
CID 7909265
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(2-methoxyphenyl)propanoate
CID 7871098
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788443
ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate
CID 37258678
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852774
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886045

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate (CID 7197599) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate is CC(=O)NCCC(=O)OCc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate?
The InChIKey is HZDMWLHCHCVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-3-5-13(6-4-11)16-18-14(10-22-16)9-21-15(20)7-8-17-12(2)19/h3-6,10H,7-9H2,1-2H3,(H,17,19).
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate has a molecular weight of 318.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate is sourced from PubChem (CID 7197599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).