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

C22H15FN4OS3 — CID 3347849

IUPAC2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H15FN4OS3/c23-14-7-1-2-8-15(14)24-21-25-26-22(31-21)29-13-20(28)27-16-9-3-5-11-18(16)30-19-12-6-4-10-17(19)27/h1-12H,13H2,(H,24,25)
InChIKeyMWTNMOOOQKXJHT-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.34
Rot. Bonds5

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

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 3347849) has the molecular formula C22H15FN4OS3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID3347849
Molecular FormulaC22H15FN4OS3
Molecular Weight466.59 g/mol
Exact Mass466.04
IUPAC Name2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H15FN4OS3/c23-14-7-1-2-8-15(14)24-21-25-26-22(31-21)29-13-20(28)27-16-9-3-5-11-18(16)30-19-12-6-4-10-17(19)27/h1-12H,13H2,(H,24,25)
InChIKeyMWTNMOOOQKXJHT-UHFFFAOYSA-N
XLogP6.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 3347849) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nnc(Nc2ccccc2F)s1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is MWTNMOOOQKXJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4OS3/c23-14-7-1-2-8-15(14)24-21-25-26-22(31-21)29-13-20(28)27-16-9-3-5-11-18(16)30-19-12-6-4-10-17(19)27/h1-12H,13H2,(H,24,25).
What are the key properties of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 466.59 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3347849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).