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

C12H9FN2O5S — CID 106921239

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid
SMILESCc1nc(Sc2cc(C(=O)O)c(F)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H9FN2O5S/c1-5-6(2)20-12(14-5)21-10-3-7(11(16)17)8(13)4-9(10)15(18)19/h3-4H,1-2H3,(H,16,17)
InChIKeyRRADOACRGMRWEL-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.19
Rot. Bonds4

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

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid (PubChem CID 106921239) has the molecular formula C12H9FN2O5S and a molecular weight of 312.28 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid
PubChem CID106921239
Molecular FormulaC12H9FN2O5S
Molecular Weight312.28 g/mol
Exact Mass312.02
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid
SMILESCc1nc(Sc2cc(C(=O)O)c(F)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H9FN2O5S/c1-5-6(2)20-12(14-5)21-10-3-7(11(16)17)8(13)4-9(10)15(18)19/h3-4H,1-2H3,(H,16,17)
InChIKeyRRADOACRGMRWEL-UHFFFAOYSA-N
XLogP3.19
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.19
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

4-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921147
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 106921163
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
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
CID 106921214
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-5-nitrobenzoic acid
CID 106921230
5-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
CID 106921757
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 113893733
Methyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 103525450
Methyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 104096889
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
CID 106921139
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
CID 106921143

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid (CID 106921239) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid is Cc1nc(Sc2cc(C(=O)O)c(F)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is RRADOACRGMRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5S/c1-5-6(2)20-12(14-5)21-10-3-7(11(16)17)8(13)4-9(10)15(18)19/h3-4H,1-2H3,(H,16,17).
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 312.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 106921239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).