1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone

C80H74F8N10O5S8 — CID 123594174

About 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone

1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone (PubChem CID 123594174) has the molecular formula C80H74F8N10O5S8 and a molecular weight of 1664.06 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone.

Molecular Properties

• Compound Name: 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone
• PubChem CID: 123594174
• Molecular Formula: C80H74F8N10O5S8
• Molecular Weight: 1664.06 g/mol
• Exact Mass: 1662.35
• IUPAC Name: 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone
• SMILES: C=S1(=O)CCC2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21.C=S1CCC2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21.O=C(C1CCCNC1)N1N=C(c2cc(F)ccc2F)SC12CCCc1sccc12.O=C([C@@H]1CCCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCc1sccc12
• InChI: InChI=1S/2C21H21F2N3OS2.C19H16F2N2O2S2.C19H16F2N2OS2/c22-14-5-6-17(23)15(11-14)19-25-26(20(27)13-3-2-9-24-12-13)21(29-19)8-1-4-18-16(21)7-10-28-18;22-13-6-7-16(23)14(12-13)19-25-26(20(27)17-4-1-2-10-24-17)21(29-19)9-3-5-18-15(21)8-11-28-18;1-12(24)23-19(9-10-27(2,25)17-6-4-3-5-15(17)19)26-18(22-23)14-11-13(20)7-8-16(14)21;1-12(24)23-19(9-10-26(2)17-6-4-3-5-15(17)19)25-18(22-23)14-11-13(20)7-8-16(14)21/h5-7,10-11,13,24H,1-4,8-9,12H2;6-8,11-12,17,24H,1-5,9-10H2;3-8,11H,2,9-10H2,1H3;3-8,11H,2,9-10H2,1H3/t;17-,21?;;/m.0../s1
• InChIKey: VFFCWLAHRMQRJN-SDNHBJNMSA-N
• XLogP: 17.14
• TPSA: 171.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.06
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone?

The IUPAC name of 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone (CID 123594174) is 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone.

What is the SMILES notation for 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone?

The canonical SMILES for 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone is C=S1(=O)CCC2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21.C=S1CCC2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21.O=C(C1CCCNC1)N1N=C(c2cc(F)ccc2F)SC12CCCc1sccc12.O=C([C@@H]1CCCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCc1sccc12.

What is the InChIKey of 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone?

The InChIKey is VFFCWLAHRMQRJN-SDNHBJNMSA-N. The full InChI is InChI=1S/2C21H21F2N3OS2.C19H16F2N2O2S2.C19H16F2N2OS2/c22-14-5-6-17(23)15(11-14)19-25-26(20(27)13-3-2-9-24-12-13)21(29-19)8-1-4-18-16(21)7-10-28-18;22-13-6-7-16(23)14(12-13)19-25-26(20(27)17-4-1-2-10-24-17)21(29-19)9-3-5-18-15(21)8-11-28-18;1-12(24)23-19(9-10-27(2,25)17-6-4-3-5-15(17)19)26-18(22-23)14-11-13(20)7-8-16(14)21;1-12(24)23-19(9-10-26(2)17-6-4-3-5-15(17)19)25-18(22-23)14-11-13(20)7-8-16(14)21/h5-7,10-11,13,24H,1-4,8-9,12H2;6-8,11-12,17,24H,1-5,9-10H2;3-8,11H,2,9-10H2,1H3;3-8,11H,2,9-10H2,1H3/t;17-,21?;;/m.0../s1.

What are the key properties of 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone?

1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone has a molecular weight of 1664.06 g/mol, XLogP of 17.14, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 123594174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).