1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one

C19H13F2N3O3S — CID 58274970

IUPAC1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)C2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21
InChIInChI=1S/C19H13F2N3O3S/c1-10(25)23-16-6-4-3-5-14(16)19(18(23)27)24(11(2)26)22-17(28-19)13-9-12(20)7-8-15(13)21/h3-9H,1-2H3
InChIKeyHVOPKXRYCFTAOX-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.97
Rot. Bonds1

About 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one

1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 58274970) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID58274970
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)C2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21
InChIInChI=1S/C19H13F2N3O3S/c1-10(25)23-16-6-4-3-5-14(16)19(18(23)27)24(11(2)26)22-17(28-19)13-9-12(20)7-8-15(13)21/h3-9H,1-2H3
InChIKeyHVOPKXRYCFTAOX-UHFFFAOYSA-N
XLogP2.97
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone
CID 58274715
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
1-[(2S)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274940
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274876
1-[(2R)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274963
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 58274841
1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274633
1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 89129768
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 71019957
(2S)-1'-acetyl-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 42554574

Frequently Asked Questions

What is the IUPAC name of 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 58274970) is 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one is CC(=O)N1C(=O)C2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21.
What is the InChIKey of 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is HVOPKXRYCFTAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c1-10(25)23-16-6-4-3-5-14(16)19(18(23)27)24(11(2)26)22-17(28-19)13-9-12(20)7-8-15(13)21/h3-9H,1-2H3.
What are the key properties of 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one?
1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 401.39 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 58274970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).