1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone

C18H14F2N2O3S2 — CID 58274715

IUPAC1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCS(=O)(=O)c1ccccc12
InChIInChI=1S/C18H14F2N2O3S2/c1-11(23)22-18(8-9-27(24,25)16-5-3-2-4-14(16)18)26-17(21-22)13-10-12(19)6-7-15(13)20/h2-7,10H,8-9H2,1H3
InChIKeyGDAULMXPORNEQP-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.25
Rot. Bonds1

About 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone

1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone (PubChem CID 58274715) has the molecular formula C18H14F2N2O3S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone
PubChem CID58274715
Molecular FormulaC18H14F2N2O3S2
Molecular Weight408.45 g/mol
Exact Mass408.04
IUPAC Name1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCS(=O)(=O)c1ccccc12
InChIInChI=1S/C18H14F2N2O3S2/c1-11(23)22-18(8-9-27(24,25)16-5-3-2-4-14(16)18)26-17(21-22)13-10-12(19)6-7-15(13)20/h2-7,10H,8-9H2,1H3
InChIKeyGDAULMXPORNEQP-UHFFFAOYSA-N
XLogP3.25
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
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-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
1-[5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 143794992
1',3-diacetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 58274970
1-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
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
[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(1-methylpiperidin-4-yl)methanone
CID 42634353
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2,2,2-trifluoroethanone
CID 58274922
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]methanone
CID 58274749

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone?
The IUPAC name of 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone (CID 58274715) is 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCS(=O)(=O)c1ccccc12.
What is the InChIKey of 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone?
The InChIKey is GDAULMXPORNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S2/c1-11(23)22-18(8-9-27(24,25)16-5-3-2-4-14(16)18)26-17(21-22)13-10-12(19)6-7-15(13)20/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone?
1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone has a molecular weight of 408.45 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone is sourced from PubChem (CID 58274715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).