methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate

C12H10N2O5S — CID 103525450

IUPACmethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Sc2nc(C)co2)c1
InChIInChI=1S/C12H10N2O5S/c1-7-6-19-12(13-7)20-10-5-8(11(15)18-2)3-4-9(10)14(16)17/h3-6H,1-2H3
InChIKeyHPPPVSDLKZAWBY-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.83
Rot. Bonds4

About methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate

methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate (PubChem CID 103525450) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
PubChem CID103525450
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Namemethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Sc2nc(C)co2)c1
InChIInChI=1S/C12H10N2O5S/c1-7-6-19-12(13-7)20-10-5-8(11(15)18-2)3-4-9(10)14(16)17/h3-6H,1-2H3
InChIKeyHPPPVSDLKZAWBY-UHFFFAOYSA-N
XLogP2.83
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate (CID 103525450) is methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(Sc2nc(C)co2)c1.
What is the InChIKey of methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
The InChIKey is HPPPVSDLKZAWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-7-6-19-12(13-7)20-10-5-8(11(15)18-2)3-4-9(10)14(16)17/h3-6H,1-2H3.
What are the key properties of methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate has a molecular weight of 294.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate is sourced from PubChem (CID 103525450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).