benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate

C14H15NO2S — CID 167247787

IUPACbenzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1cscn1
InChIInChI=1S/C14H15NO2S/c1-14(2,12-9-18-10-15-12)13(16)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyTTYGTWNCHGXUBU-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.16
Rot. Bonds4

About benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate

benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate (PubChem CID 167247787) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate
PubChem CID167247787
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namebenzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1cscn1
InChIInChI=1S/C14H15NO2S/c1-14(2,12-9-18-10-15-12)13(16)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyTTYGTWNCHGXUBU-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 2-amino-2-methylpentanoate
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(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate (CID 167247787) is benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate is CC(C)(C(=O)OCc1ccccc1)c1cscn1.
What is the InChIKey of benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate?
The InChIKey is TTYGTWNCHGXUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-14(2,12-9-18-10-15-12)13(16)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate?
benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate has a molecular weight of 261.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 167247787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).