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

C12H10ClFN2O3S — CID 18440819

IUPAC2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2ccc(F)cc2Cl)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H10ClFN2O3S/c1-7-11(4-5-19-16(17)18)20-12(15-7)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5H2,1H3
InChIKeyUJBBWUDMZLCTDK-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.66
Rot. Bonds5

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

2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 18440819) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID18440819
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2ccc(F)cc2Cl)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H10ClFN2O3S/c1-7-11(4-5-19-16(17)18)20-12(15-7)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5H2,1H3
InChIKeyUJBBWUDMZLCTDK-UHFFFAOYSA-N
XLogP3.66
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 18440819) is 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(-c2ccc(F)cc2Cl)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is UJBBWUDMZLCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c1-7-11(4-5-19-16(17)18)20-12(15-7)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 316.74 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 18440819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).