[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

C15H14N2O3S — CID 8511492

IUPAC[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)O[C@@H](C)C#N)no1
InChIInChI=1S/C15H14N2O3S/c1-10-7-12(17-20-10)9-21-14-6-4-3-5-13(14)15(18)19-11(2)8-16/h3-7,11H,9H2,1-2H3/t11-/m0/s1
InChIKeyJQHYRWSGZHRNOP-NSHDSACASA-N
MW302.36 g/mol
LogP3.34
Rot. Bonds5

About [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (PubChem CID 8511492) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
PubChem CID8511492
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)O[C@@H](C)C#N)no1
InChIInChI=1S/C15H14N2O3S/c1-10-7-12(17-20-10)9-21-14-6-4-3-5-13(14)15(18)19-11(2)8-16/h3-7,11H,9H2,1-2H3/t11-/m0/s1
InChIKeyJQHYRWSGZHRNOP-NSHDSACASA-N
XLogP3.34
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647449
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511249
(4-ethylpiperazin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
CID 145422783
(5-acetyl-2-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510785
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511008
N-[(3-chlorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzamide
CID 9402059
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9383864

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (CID 8511492) is [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is Cc1cc(CSc2ccccc2C(=O)O[C@@H](C)C#N)no1.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The InChIKey is JQHYRWSGZHRNOP-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-7-12(17-20-10)9-21-14-6-4-3-5-13(14)15(18)19-11(2)8-16/h3-7,11H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate has a molecular weight of 302.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 8511492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).