[2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate

C23H13F3N2O5S — CID 118451016

IUPAC[2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H13F3N2O5S/c24-23(25,26)15-5-3-4-13(10-15)18-12-34-21(27-18)14-8-9-17(20(11-14)33-22(29)30)16-6-1-2-7-19(16)28(31)32/h1-12H,(H,29,30)
InChIKeyIESXHGZCFXCACX-UHFFFAOYSA-N
MW486.43 g/mol
LogP7.13
Rot. Bonds5

About [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate

[2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate (PubChem CID 118451016) has the molecular formula C23H13F3N2O5S and a molecular weight of 486.43 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
PubChem CID118451016
Molecular FormulaC23H13F3N2O5S
Molecular Weight486.43 g/mol
Exact Mass486.05
IUPAC Name[2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H13F3N2O5S/c24-23(25,26)15-5-3-4-13(10-15)18-12-34-21(27-18)14-8-9-17(20(11-14)33-22(29)30)16-6-1-2-7-19(16)28(31)32/h1-12H,(H,29,30)
InChIKeyIESXHGZCFXCACX-UHFFFAOYSA-N
XLogP7.13
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?
The IUPAC name of [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate (CID 118451016) is [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate is O=C(O)Oc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?
The InChIKey is IESXHGZCFXCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O5S/c24-23(25,26)15-5-3-4-13(10-15)18-12-34-21(27-18)14-8-9-17(20(11-14)33-22(29)30)16-6-1-2-7-19(16)28(31)32/h1-12H,(H,29,30).
What are the key properties of [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate?
[2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate has a molecular weight of 486.43 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)-5-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl] hydrogen carbonate is sourced from PubChem (CID 118451016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).