2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

C13H12F2N2O3S — CID 11616641

IUPAC2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1ccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)c(F)c1F
InChIInChI=1S/C13H12F2N2O3S/c1-7-3-4-9(12(15)11(7)14)13-16-8(2)10(21-13)5-6-20-17(18)19/h3-4H,5-6H2,1-2H3
InChIKeyYWUMEHUIBGTDMS-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.46
Rot. Bonds5

About 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11616641) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11616641
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1ccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)c(F)c1F
InChIInChI=1S/C13H12F2N2O3S/c1-7-3-4-9(12(15)11(7)14)13-16-8(2)10(21-13)5-6-20-17(18)19/h3-4H,5-6H2,1-2H3
InChIKeyYWUMEHUIBGTDMS-UHFFFAOYSA-N
XLogP3.46
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate 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-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 11616641) is 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1ccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)c(F)c1F.
What is the InChIKey of 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is YWUMEHUIBGTDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-7-3-4-9(12(15)11(7)14)13-16-8(2)10(21-13)5-6-20-17(18)19/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 314.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11616641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).