2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid

C12H10N2O5S — CID 106920833

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1coc(SCc2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIInChI=1S/C12H10N2O5S/c1-7-5-19-12(13-7)20-6-8-3-2-4-9(14(17)18)10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyDSARKVQPOJNABX-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.88
Rot. Bonds5

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 106920833) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID106920833
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1coc(SCc2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIInChI=1S/C12H10N2O5S/c1-7-5-19-12(13-7)20-6-8-3-2-4-9(14(17)18)10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyDSARKVQPOJNABX-UHFFFAOYSA-N
XLogP2.88
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
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

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-Nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 106920907
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
CID 106921139
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 106921142
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
CID 106921143
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
CID 106921148
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
CID 106921160
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921171
4-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 106921188
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921198

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid (CID 106920833) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid is Cc1coc(SCc2cccc([N+](=O)[O-])c2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is DSARKVQPOJNABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-7-5-19-12(13-7)20-6-8-3-2-4-9(14(17)18)10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 294.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 106920833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).