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

C12H10N2O5S — CID 106921206

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
SMILESCc1nc(Sc2cc(C(=O)O)ccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H10N2O5S/c1-6-7(2)19-12(13-6)20-10-5-8(11(15)16)3-4-9(10)14(17)18/h3-5H,1-2H3,(H,15,16)
InChIKeyZKPOCFHVJAMFNM-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.05
Rot. Bonds4

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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid (PubChem CID 106921206) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
PubChem CID106921206
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
SMILESCc1nc(Sc2cc(C(=O)O)ccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H10N2O5S/c1-6-7(2)19-12(13-6)20-10-5-8(11(15)16)3-4-9(10)14(17)18/h3-5H,1-2H3,(H,15,16)
InChIKeyZKPOCFHVJAMFNM-UHFFFAOYSA-N
XLogP3.05
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid (CID 106921206) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid is Cc1nc(Sc2cc(C(=O)O)ccc2[N+](=O)[O-])oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
The InChIKey is ZKPOCFHVJAMFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-6-7(2)19-12(13-6)20-10-5-8(11(15)16)3-4-9(10)14(17)18/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid is sourced from PubChem (CID 106921206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).