2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C22H13F4N5OS — CID 1166112

IUPAC2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H13F4N5OS/c23-15-8-5-13(6-9-15)21-27-29-30(28-21)12-20(32)31-16-3-1-2-4-18(16)33-19-10-7-14(11-17(19)31)22(24,25)26/h1-11H,12H2
InChIKeyLAOAOVSIWWWSDL-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.33
Rot. Bonds3

About 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 1166112) has the molecular formula C22H13F4N5OS and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID1166112
Molecular FormulaC22H13F4N5OS
Molecular Weight471.44 g/mol
Exact Mass471.08
IUPAC Name2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H13F4N5OS/c23-15-8-5-13(6-9-15)21-27-29-30(28-21)12-20(32)31-16-3-1-2-4-18(16)33-19-10-7-14(11-17(19)31)22(24,25)26/h1-11H,12H2
InChIKeyLAOAOVSIWWWSDL-UHFFFAOYSA-N
XLogP5.33
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
CID 38869239
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 72945530
2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 127039393
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7713296
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 1166112) is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is LAOAOVSIWWWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5OS/c23-15-8-5-13(6-9-15)21-27-29-30(28-21)12-20(32)31-16-3-1-2-4-18(16)33-19-10-7-14(11-17(19)31)22(24,25)26/h1-11H,12H2.
What are the key properties of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 471.44 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 1166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).