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

C16H20N2O3S — CID 90929242

IUPAC2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCCc1cccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)c1CC
InChIInChI=1S/C16H20N2O3S/c1-4-12-7-6-8-14(13(12)5-2)16-17-11(3)15(22-16)9-10-21-18(19)20/h6-8H,4-5,9-10H2,1-3H3
InChIKeyHBWKGTKEFABJOF-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.99
Rot. Bonds7

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

2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 90929242) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID90929242
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCCc1cccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)c1CC
InChIInChI=1S/C16H20N2O3S/c1-4-12-7-6-8-14(13(12)5-2)16-17-11(3)15(22-16)9-10-21-18(19)20/h6-8H,4-5,9-10H2,1-3H3
InChIKeyHBWKGTKEFABJOF-UHFFFAOYSA-N
XLogP3.99
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.99
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'}

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Related Compounds

2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl Nitrate
CID 11461710
2-[2-(2,6-Difluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 11529737
2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl Nitrate
CID 11588002
2-[2-(2-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 11608886
2-[2-(2,3-Difluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 11616641
2-[4-Methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate
CID 11631403
2-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl Nitrate
CID 11653197
2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl Nitrate
CID 11674696
2-[2-(4-Fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 11687967
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl Nitrate
CID 11688872
2-[4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl Nitrate
CID 11695654
2-[2-(2-Chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 18440819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 90929242) is 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is CCc1cccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)c1CC.
What is the InChIKey of 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is HBWKGTKEFABJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-12-7-6-8-14(13(12)5-2)16-17-11(3)15(22-16)9-10-21-18(19)20/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 320.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 90929242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).