3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid

C10H6N2O5S — CID 106921094

IUPAC3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1ncco1
InChIInChI=1S/C10H6N2O5S/c13-9(14)6-2-1-3-7(12(15)16)8(6)18-10-11-4-5-17-10/h1-5H,(H,13,14)
InChIKeyMLZFTLGVOBXXLW-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.43
Rot. Bonds4

About 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid

3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 106921094) has the molecular formula C10H6N2O5S and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID106921094
Molecular FormulaC10H6N2O5S
Molecular Weight266.23 g/mol
Exact Mass266.00
IUPAC Name3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1ncco1
InChIInChI=1S/C10H6N2O5S/c13-9(14)6-2-1-3-7(12(15)16)8(6)18-10-11-4-5-17-10/h1-5H,(H,13,14)
InChIKeyMLZFTLGVOBXXLW-UHFFFAOYSA-N
XLogP2.43
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.43
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
Methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106921111
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 106921163
5-Amino-2-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921450
4-Fluoro-2-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893284
2-Fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893291
1-[3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106898487
Methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
2-Nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-Nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921070
4-Nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921078
3-Nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921081

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 106921094) is 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Sc1ncco1.
What is the InChIKey of 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is MLZFTLGVOBXXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5S/c13-9(14)6-2-1-3-7(12(15)16)8(6)18-10-11-4-5-17-10/h1-5H,(H,13,14).
What are the key properties of 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 106921094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).