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

C12H8F4N2O3S — CID 11631403

IUPAC2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2cc(F)c(F)c(F)c2F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H8F4N2O3S/c1-5-8(2-3-21-18(19)20)22-12(17-5)6-4-7(13)10(15)11(16)9(6)14/h4H,2-3H2,1H3
InChIKeyCAHVHIBJIVVFBY-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.43
Rot. Bonds5

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

2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11631403) has the molecular formula C12H8F4N2O3S and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11631403
Molecular FormulaC12H8F4N2O3S
Molecular Weight336.27 g/mol
Exact Mass336.02
IUPAC Name2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(-c2cc(F)c(F)c(F)c2F)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H8F4N2O3S/c1-5-8(2-3-21-18(19)20)22-12(17-5)6-4-7(13)10(15)11(16)9(6)14/h4H,2-3H2,1H3
InChIKeyCAHVHIBJIVVFBY-UHFFFAOYSA-N
XLogP3.43
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate (CID 11631403) is 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(-c2cc(F)c(F)c(F)c2F)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is CAHVHIBJIVVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O3S/c1-5-8(2-3-21-18(19)20)22-12(17-5)6-4-7(13)10(15)11(16)9(6)14/h4H,2-3H2,1H3.
What are the key properties of 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 336.27 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2,3,4,5-tetrafluorophenyl)-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).