4-(3-nitrophenyl)-1,3-thiazol-2-amine

C9H7N3O2S — CID 613504

IUPAC4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14/h1-5H,(H2,10,11)
InChIKeyCHBDOPARQRNCDM-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.30
Rot. Bonds2

About 4-(3-nitrophenyl)-1,3-thiazol-2-amine

4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 613504) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID613504
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14/h1-5H,(H2,10,11)
InChIKeyCHBDOPARQRNCDM-UHFFFAOYSA-N
XLogP2.30
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-nitrophenyl)-1,3-thiazol-2-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 4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 613504) is 4-(3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-1,3-thiazol-2-amine is Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is CHBDOPARQRNCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14/h1-5H,(H2,10,11).
What are the key properties of 4-(3-nitrophenyl)-1,3-thiazol-2-amine?
4-(3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 221.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 613504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).