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

C12H9FN2O5S — CID 106921214

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
SMILESCc1nc(Sc2cc(C(=O)O)c([N+](=O)[O-])cc2F)oc1C
InChIInChI=1S/C12H9FN2O5S/c1-5-6(2)20-12(14-5)21-10-3-7(11(16)17)9(15(18)19)4-8(10)13/h3-4H,1-2H3,(H,16,17)
InChIKeyTYCXTIICDNLILL-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.19
Rot. Bonds4

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

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid (PubChem CID 106921214) 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]-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
PubChem CID106921214
Molecular FormulaC12H9FN2O5S
Molecular Weight312.28 g/mol
Exact Mass312.02
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
SMILESCc1nc(Sc2cc(C(=O)O)c([N+](=O)[O-])cc2F)oc1C
InChIInChI=1S/C12H9FN2O5S/c1-5-6(2)20-12(14-5)21-10-3-7(11(16)17)9(15(18)19)4-8(10)13/h3-4H,1-2H3,(H,16,17)
InChIKeyTYCXTIICDNLILL-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-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
CID 106921173
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
2-Amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921248
Methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924160
Ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924169
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 113893726
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 113893733
Methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 43047664
Methyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 104096889
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 106920907

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid (CID 106921214) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid is Cc1nc(Sc2cc(C(=O)O)c([N+](=O)[O-])cc2F)oc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid?
The InChIKey is TYCXTIICDNLILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5S/c1-5-6(2)20-12(14-5)21-10-3-7(11(16)17)9(15(18)19)4-8(10)13/h3-4H,1-2H3,(H,16,17).
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-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]-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 106921214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).