(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate

C13H12N2O5S — CID 7630410

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2cc(C)on2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5S/c1-8-5-10(14-20-8)7-19-13(16)9-3-4-12(21-2)11(6-9)15(17)18/h3-6H,7H2,1-2H3
InChIKeySUOWPZOQBAJSKE-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.97
Rot. Bonds5

About (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate

(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7630410) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7630410
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2cc(C)on2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5S/c1-8-5-10(14-20-8)7-19-13(16)9-3-4-12(21-2)11(6-9)15(17)18/h3-6H,7H2,1-2H3
InChIKeySUOWPZOQBAJSKE-UHFFFAOYSA-N
XLogP2.97
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361738
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630406
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678276
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7630410) is (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2cc(C)on2)cc1[N+](=O)[O-].
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is SUOWPZOQBAJSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-8-5-10(14-20-8)7-19-13(16)9-3-4-12(21-2)11(6-9)15(17)18/h3-6H,7H2,1-2H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 308.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7630410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).