2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone

C21H14FN5OS2 — CID 1175661

IUPAC2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14FN5OS2/c22-14-9-11-15(12-10-14)27-21(23-24-25-27)29-13-20(28)26-16-5-1-3-7-18(16)30-19-8-4-2-6-17(19)26/h1-12H,13H2
InChIKeyLYXHQFRSAAKNGM-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.72
Rot. Bonds4

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

2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone (PubChem CID 1175661) has the molecular formula C21H14FN5OS2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
PubChem CID1175661
Molecular FormulaC21H14FN5OS2
Molecular Weight435.51 g/mol
Exact Mass435.06
IUPAC Name2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14FN5OS2/c22-14-9-11-15(12-10-14)27-21(23-24-25-27)29-13-20(28)26-16-5-1-3-7-18(16)30-19-8-4-2-6-17(19)26/h1-12H,13H2
InChIKeyLYXHQFRSAAKNGM-UHFFFAOYSA-N
XLogP4.72
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1130105
N-[2-(Methylsulfanyl)phenyl]-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1006914
2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
1-(2-Chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 1044380
N,N-diphenyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 2917478
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2919550
2-{[1-(2-fluorophenyl)-1H-tetrazol-5-yl]thio}-N-[2-(methylthio)phenyl]acetamide
CID 2211946
2-{[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone
CID 1826813
1-(2-chloro-10H-phenothiazin-10-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 1202547
2-[1-(2-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 1440801
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3347849

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone (CID 1175661) is 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone is O=C(CSc1nnnn1-c1ccc(F)cc1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone?
The InChIKey is LYXHQFRSAAKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5OS2/c22-14-9-11-15(12-10-14)27-21(23-24-25-27)29-13-20(28)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-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone?
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone has a molecular weight of 435.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1175661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).