[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C21H21NO3S — CID 2438132

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C21H21NO3S/c1-13-10-14(2)21(15(3)11-13)17(23)12-25-20(24)9-8-19-22-16-6-4-5-7-18(16)26-19/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyBVCZUINKMQAORV-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.58
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2438132) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2438132
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C21H21NO3S/c1-13-10-14(2)21(15(3)11-13)17(23)12-25-20(24)9-8-19-22-16-6-4-5-7-18(16)26-19/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyBVCZUINKMQAORV-UHFFFAOYSA-N
XLogP4.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847035
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2086298
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847006
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 29361749
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2438132) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is Cc1cc(C)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is BVCZUINKMQAORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-13-10-14(2)21(15(3)11-13)17(23)12-25-20(24)9-8-19-22-16-6-4-5-7-18(16)26-19/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 367.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2438132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).