1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone

C21H13ClFN5OS2 — CID 1044380

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1F)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H13ClFN5OS2/c22-13-9-10-19-17(11-13)27(16-7-3-4-8-18(16)31-19)20(29)12-30-21-24-25-26-28(21)15-6-2-1-5-14(15)23/h1-11H,12H2
InChIKeyZQGDGWSXOLLFPH-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.38
Rot. Bonds4

About 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone

1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1044380) has the molecular formula C21H13ClFN5OS2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1044380
Molecular FormulaC21H13ClFN5OS2
Molecular Weight469.95 g/mol
Exact Mass469.02
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1F)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H13ClFN5OS2/c22-13-9-10-19-17(11-13)27(16-7-3-4-8-18(16)31-19)20(29)12-30-21-24-25-26-28(21)15-6-2-1-5-14(15)23/h1-11H,12H2
InChIKeyZQGDGWSXOLLFPH-UHFFFAOYSA-N
XLogP5.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Chloro-10-phenothiazinyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 1205193
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2919550
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-(4-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 1175661
2-[1-(2-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 1440801
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenothiazin-10-yl)ethanone
CID 24359090
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 1119537
1-(2-chloro-10H-phenothiazin-10-yl)-2-{[1-(2,4,6-trimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone
CID 1826750
1-(2-chloro-10H-phenothiazin-10-yl)-2-{[1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone
CID 1045900
1-(2-chloro-10H-phenothiazin-10-yl)-2-{[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone
CID 1045230
(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 1325077

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 1044380) is 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1F)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is ZQGDGWSXOLLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5OS2/c22-13-9-10-19-17(11-13)27(16-7-3-4-8-18(16)31-19)20(29)12-30-21-24-25-26-28(21)15-6-2-1-5-14(15)23/h1-11H,12H2.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 469.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1044380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).