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

C12H10N2O5S — CID 106921210

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H10N2O5S/c1-6-7(2)19-12(13-6)20-10-4-3-8(11(15)16)5-9(10)14(17)18/h3-5H,1-2H3,(H,15,16)
InChIKeyCDSBKCMHSOPWIY-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.05
Rot. Bonds4

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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid (PubChem CID 106921210) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
PubChem CID106921210
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H10N2O5S/c1-6-7(2)19-12(13-6)20-10-4-3-8(11(15)16)5-9(10)14(17)18/h3-5H,1-2H3,(H,15,16)
InChIKeyCDSBKCMHSOPWIY-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 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid (CID 106921210) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid is Cc1nc(Sc2ccc(C(=O)O)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
The InChIKey is CDSBKCMHSOPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-6-7(2)19-12(13-6)20-10-4-3-8(11(15)16)5-9(10)14(17)18/h3-5H,1-2H3,(H,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-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 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzoic acid is sourced from PubChem (CID 106921210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).