2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate

C20H19NO3S — CID 8973831

IUPAC2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
SMILESCC(=O)COC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-14(22)13-24-19(23)20(2,15-8-4-3-5-9-15)12-18-21-16-10-6-7-11-17(16)25-18/h3-11H,12-13H2,1-2H3/t20-/m0/s1
InChIKeyZCXMSEZZNACWAT-FQEVSTJZSA-N
MW353.44 g/mol
LogP3.93
Rot. Bonds6

About 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate

2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate (PubChem CID 8973831) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
PubChem CID8973831
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
SMILESCC(=O)COC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-14(22)13-24-19(23)20(2,15-8-4-3-5-9-15)12-18-21-16-10-6-7-11-17(16)25-18/h3-11H,12-13H2,1-2H3/t20-/m0/s1
InChIKeyZCXMSEZZNACWAT-FQEVSTJZSA-N
XLogP3.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974223
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974292
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
CID 55405785

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The IUPAC name of 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate (CID 8973831) is 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate.
What is the SMILES notation for 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The canonical SMILES for 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate is CC(=O)COC(=O)[C@@](C)(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The InChIKey is ZCXMSEZZNACWAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14(22)13-24-19(23)20(2,15-8-4-3-5-9-15)12-18-21-16-10-6-7-11-17(16)25-18/h3-11H,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate has a molecular weight of 353.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8973831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).