2-[(4-nitrophenyl)methyl]-1,3-thiazole

C10H8N2O2S — CID 69210445

IUPAC2-[(4-nitrophenyl)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Cc2nccs2)cc1
InChIInChI=1S/C10H8N2O2S/c13-12(14)9-3-1-8(2-4-9)7-10-11-5-6-15-10/h1-6H,7H2
InChIKeyYIOFKADWALXCRT-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.64
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-1,3-thiazole

2-[(4-nitrophenyl)methyl]-1,3-thiazole (PubChem CID 69210445) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1,3-thiazole
PubChem CID69210445
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name2-[(4-nitrophenyl)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Cc2nccs2)cc1
InChIInChI=1S/C10H8N2O2S/c13-12(14)9-3-1-8(2-4-9)7-10-11-5-6-15-10/h1-6H,7H2
InChIKeyYIOFKADWALXCRT-UHFFFAOYSA-N
XLogP2.64
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-nitrophenyl)methyl]-1,3-thiazole 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 2-[(4-nitrophenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1,3-thiazole (CID 69210445) is 2-[(4-nitrophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(Cc2nccs2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1,3-thiazole?
The InChIKey is YIOFKADWALXCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-12(14)9-3-1-8(2-4-9)7-10-11-5-6-15-10/h1-6H,7H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-1,3-thiazole?
2-[(4-nitrophenyl)methyl]-1,3-thiazole has a molecular weight of 220.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 69210445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).