2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C22H14FN3O2S2 — CID 1074038

IUPAC2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H14FN3O2S2/c23-15-11-9-14(10-12-15)21-24-25-22(28-21)29-13-20(27)26-16-5-1-3-7-18(16)30-19-8-4-2-6-17(19)26/h1-12H,13H2
InChIKeyPKEXSBGWMGJDLU-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.80
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1074038) has the molecular formula C22H14FN3O2S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1074038
Molecular FormulaC22H14FN3O2S2
Molecular Weight435.51 g/mol
Exact Mass435.05
IUPAC Name2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H14FN3O2S2/c23-15-11-9-14(10-12-15)21-24-25-22(28-21)29-13-20(27)26-16-5-1-3-7-18(16)30-19-8-4-2-6-17(19)26/h1-12H,13H2
InChIKeyPKEXSBGWMGJDLU-UHFFFAOYSA-N
XLogP5.80
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Related Compounds

1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 112782888
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3341633
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186455
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 16507963
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
2-fluoro-N'-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 9401697
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 7632972
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172913
propan-2-yl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 865311
(3Z)-1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7256878

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1074038) is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is PKEXSBGWMGJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O2S2/c23-15-11-9-14(10-12-15)21-24-25-22(28-21)29-13-20(27)26-16-5-1-3-7-18(16)30-19-8-4-2-6-17(19)26/h1-12H,13H2.
What are the key properties of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 435.51 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1074038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).