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

C22H20N2O3S — CID 8974292

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
SMILESCc1cc(COC(=O)[C@@](C)(Cc2nc3ccccc3s2)c2ccccc2)no1
InChIInChI=1S/C22H20N2O3S/c1-15-12-17(24-27-15)14-26-21(25)22(2,16-8-4-3-5-9-16)13-20-23-18-10-6-7-11-19(18)28-20/h3-12H,13-14H2,1-2H3/t22-/m0/s1
InChIKeyGJUSDGHOSSSQRS-QFIPXVFZSA-N
MW392.48 g/mol
LogP4.84
Rot. Bonds6

About (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate

(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate (PubChem CID 8974292) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
PubChem CID8974292
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
SMILESCc1cc(COC(=O)[C@@](C)(Cc2nc3ccccc3s2)c2ccccc2)no1
InChIInChI=1S/C22H20N2O3S/c1-15-12-17(24-27-15)14-26-21(25)22(2,16-8-4-3-5-9-16)13-20-23-18-10-6-7-11-19(18)28-20/h3-12H,13-14H2,1-2H3/t22-/m0/s1
InChIKeyGJUSDGHOSSSQRS-QFIPXVFZSA-N
XLogP4.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974223
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
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-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate (CID 8974292) is (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate is Cc1cc(COC(=O)[C@@](C)(Cc2nc3ccccc3s2)c2ccccc2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The InChIKey is GJUSDGHOSSSQRS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-12-17(24-27-15)14-26-21(25)22(2,16-8-4-3-5-9-16)13-20-23-18-10-6-7-11-19(18)28-20/h3-12H,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate has a molecular weight of 392.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).