ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate

C13H12N2O5S — CID 134095645

IUPACethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O5S/c1-3-19-12(16)11-8(2)14-20-13(11)21-10-6-4-9(5-7-10)15(17)18/h4-7H,3H2,1-2H3
InChIKeyQXNFPRYCKGNOFB-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.22
Rot. Bonds5

About ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate

ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate (PubChem CID 134095645) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
PubChem CID134095645
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Nameethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O5S/c1-3-19-12(16)11-8(2)14-20-13(11)21-10-6-4-9(5-7-10)15(17)18/h4-7H,3H2,1-2H3
InChIKeyQXNFPRYCKGNOFB-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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

(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 30791483
3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
CID 176585284
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]benzothiazole-1-carboxylate
CID 118395715
ethyl 5-(aminomethyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 10103857
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate (CID 134095645) is ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)noc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate?
The InChIKey is QXNFPRYCKGNOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-3-19-12(16)11-8(2)14-20-13(11)21-10-6-4-9(5-7-10)15(17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate?
ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate has a molecular weight of 308.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 134095645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).