methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate

C12H9FN2O5S — CID 106921179

IUPACmethyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
SMILESCOC(=O)c1cc(Sc2nc(C)co2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H9FN2O5S/c1-6-5-20-12(14-6)21-10-3-7(11(16)19-2)8(13)4-9(10)15(17)18/h3-5H,1-2H3
InChIKeyHBAQKJLOHGYRNB-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate

methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate (PubChem CID 106921179) has the molecular formula C12H9FN2O5S and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
PubChem CID106921179
Molecular FormulaC12H9FN2O5S
Molecular Weight312.28 g/mol
Exact Mass312.02
IUPAC Namemethyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
SMILESCOC(=O)c1cc(Sc2nc(C)co2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H9FN2O5S/c1-6-5-20-12(14-6)21-10-3-7(11(16)19-2)8(13)4-9(10)15(17)18/h3-5H,1-2H3
InChIKeyHBAQKJLOHGYRNB-UHFFFAOYSA-N
XLogP2.97
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
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

methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
CID 104700222
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699097

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate (CID 106921179) is methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate is COC(=O)c1cc(Sc2nc(C)co2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
The InChIKey is HBAQKJLOHGYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5S/c1-6-5-20-12(14-6)21-10-3-7(11(16)19-2)8(13)4-9(10)15(17)18/h3-5H,1-2H3.
What are the key properties of methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate?
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate has a molecular weight of 312.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate is sourced from PubChem (CID 106921179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).