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

C11H8N2O5S — CID 106921139

IUPAC3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
SMILESCc1coc(Sc2cc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N2O5S/c1-6-5-18-11(12-6)19-9-4-7(10(14)15)2-3-8(9)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyCDDWSBCNTVOZNA-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.74
Rot. Bonds4

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

3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid (PubChem CID 106921139) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
PubChem CID106921139
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
SMILESCc1coc(Sc2cc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N2O5S/c1-6-5-18-11(12-6)19-9-4-7(10(14)15)2-3-8(9)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyCDDWSBCNTVOZNA-UHFFFAOYSA-N
XLogP2.74
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.74
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

Methyl 2-fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106921111
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
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-Fluoro-4-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893291
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
Methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 106920833

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid (CID 106921139) is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid is Cc1coc(Sc2cc(C(=O)O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
The InChIKey is CDDWSBCNTVOZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c1-6-5-18-11(12-6)19-9-4-7(10(14)15)2-3-8(9)13(16)17/h2-5H,1H3,(H,14,15).
What are the key properties of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid has a molecular weight of 280.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid is sourced from PubChem (CID 106921139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).