5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine

C14H11N3O3S — CID 66198588

IUPAC5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine
SMILESCc1ccc([N+](=O)[O-])c(-c2onc(N)c2-c2cccs2)c1
InChIInChI=1S/C14H11N3O3S/c1-8-4-5-10(17(18)19)9(7-8)13-12(14(15)16-20-13)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16)
InChIKeyJSKDGLDHEFUUDD-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.87
Rot. Bonds3

About 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine

5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine (PubChem CID 66198588) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine
PubChem CID66198588
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine
SMILESCc1ccc([N+](=O)[O-])c(-c2onc(N)c2-c2cccs2)c1
InChIInChI=1S/C14H11N3O3S/c1-8-4-5-10(17(18)19)9(7-8)13-12(14(15)16-20-13)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16)
InChIKeyJSKDGLDHEFUUDD-UHFFFAOYSA-N
XLogP3.87
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.87
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'}

Analyze 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine?
The IUPAC name of 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine (CID 66198588) is 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine?
The canonical SMILES for 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine is Cc1ccc([N+](=O)[O-])c(-c2onc(N)c2-c2cccs2)c1.
What is the InChIKey of 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine?
The InChIKey is JSKDGLDHEFUUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-4-5-10(17(18)19)9(7-8)13-12(14(15)16-20-13)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16).
What are the key properties of 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine?
5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine has a molecular weight of 301.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-nitrophenyl)-4-thiophen-2-yl-1,2-oxazol-3-amine is sourced from PubChem (CID 66198588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).