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

C11H7FN2O5S — CID 106921163

IUPAC2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCc1coc(Sc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7FN2O5S/c1-5-4-19-11(13-5)20-9-3-7(12)6(10(15)16)2-8(9)14(17)18/h2-4H,1H3,(H,15,16)
InChIKeyXILDIYLEGFQVTK-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.88
Rot. Bonds4

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

2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid (PubChem CID 106921163) has the molecular formula C11H7FN2O5S and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
PubChem CID106921163
Molecular FormulaC11H7FN2O5S
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Name2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCc1coc(Sc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7FN2O5S/c1-5-4-19-11(13-5)20-9-3-7(12)6(10(15)16)2-8(9)14(17)18/h2-4H,1H3,(H,15,16)
InChIKeyXILDIYLEGFQVTK-UHFFFAOYSA-N
XLogP2.88
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-Fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921096
4-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921147
2-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
CID 106921173
Methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-5-nitrobenzoic acid
CID 106921230
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid
CID 106921239
5-Amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921610
5-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
CID 106921757
Methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 103525450
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 103525462
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 106920833
3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921081

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid (CID 106921163) is 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid is Cc1coc(Sc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The InChIKey is XILDIYLEGFQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O5S/c1-5-4-19-11(13-5)20-9-3-7(12)6(10(15)16)2-8(9)14(17)18/h2-4H,1H3,(H,15,16).
What are the key properties of 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid has a molecular weight of 298.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid is sourced from PubChem (CID 106921163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).