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

C12H11N3O4S — CID 24656796

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1nc(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H11N3O4S/c1-6-7(2)19-12(14-6)20-10-4-3-8(11(13)16)5-9(10)15(17)18/h3-5H,1-2H3,(H2,13,16)
InChIKeyHBAQMJVKRKTKBL-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.45
Rot. Bonds4

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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 24656796) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID24656796
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1nc(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C12H11N3O4S/c1-6-7(2)19-12(14-6)20-10-4-3-8(11(13)16)5-9(10)15(17)18/h3-5H,1-2H3,(H2,13,16)
InChIKeyHBAQMJVKRKTKBL-UHFFFAOYSA-N
XLogP2.45
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.45
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-nitrobenzamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 24656796) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1nc(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is HBAQMJVKRKTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-6-7(2)19-12(14-6)20-10-4-3-8(11(13)16)5-9(10)15(17)18/h3-5H,1-2H3,(H2,13,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 293.30 g/mol, XLogP of 2.45, 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-nitrobenzamide is sourced from PubChem (CID 24656796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).