2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

C107H109F9N16O9S5 — CID 123401130

About 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (PubChem CID 123401130) has the molecular formula C107H109F9N16O9S5 and a molecular weight of 2094.47 g/mol. Its IUPAC name is 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
• PubChem CID: 123401130
• Molecular Formula: C107H109F9N16O9S5
• Molecular Weight: 2094.47 g/mol
• Exact Mass: 2092.70
• IUPAC Name: 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
• SMILES: CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1CCC2CCN(C)C.CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1OCC2CC(O)CO.CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1OCC2CCN=C(N)N.CC(=O)N1N=C(c2ccc(F)cc2F)S[C@@]12c1ccccc1CC[C@H]2CCN.CC(=O)N1N=C(c2ccccc2F)S[C@@]12c1ccccc1CC[C@H]2CCN
• InChI: InChI=1S/C23H25F2N3OS.C21H21F2N5O2S.C21H21F2N3OS.C21H20F2N2O4S.C21H22FN3OS/c1-15(29)28-23(30-22(26-28)19-14-18(24)10-11-21(19)25)17(12-13-27(2)3)9-8-16-6-4-5-7-20(16)23;1-12(29)28-21(31-19(27-28)15-10-14(22)6-7-17(15)23)13(8-9-26-20(24)25)11-30-18-5-3-2-4-16(18)21;1-13(27)26-21(28-20(25-26)17-9-8-16(22)12-19(17)23)15(10-11-24)7-6-14-4-2-3-5-18(14)21;1-12(27)25-21(30-20(24-25)16-9-14(22)6-7-18(16)23)13(8-15(28)10-26)11-29-19-5-3-2-4-17(19)21;1-14(26)25-21(27-20(24-25)17-7-3-5-9-19(17)22)16(12-13-23)11-10-15-6-2-4-8-18(15)21/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3;2-7,10,13H,8-9,11H2,1H3,(H4,24,25,26);2-5,8-9,12,15H,6-7,10-11,24H2,1H3;2-7,9,13,15,26,28H,8,10-11H2,1H3;2-9,16H,10-13,23H2,1H3/t;;15-,21-;;16-,21-/m..0.0/s1
• InChIKey: GZRNGRDSWOCQDQ-VJXNDYTQSA-N
• XLogP: 17.99
• TPSA: 341.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.47
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The IUPAC name of 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (CID 123401130) is 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone.

What is the SMILES notation for 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The canonical SMILES for 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1CCC2CCN(C)C.CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1OCC2CC(O)CO.CC(=O)N1N=C(c2cc(F)ccc2F)SC12c1ccccc1OCC2CCN=C(N)N.CC(=O)N1N=C(c2ccc(F)cc2F)S[C@@]12c1ccccc1CC[C@H]2CCN.CC(=O)N1N=C(c2ccccc2F)S[C@@]12c1ccccc1CC[C@H]2CCN.

What is the InChIKey of 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

The InChIKey is GZRNGRDSWOCQDQ-VJXNDYTQSA-N. The full InChI is InChI=1S/C23H25F2N3OS.C21H21F2N5O2S.C21H21F2N3OS.C21H20F2N2O4S.C21H22FN3OS/c1-15(29)28-23(30-22(26-28)19-14-18(24)10-11-21(19)25)17(12-13-27(2)3)9-8-16-6-4-5-7-20(16)23;1-12(29)28-21(31-19(27-28)15-10-14(22)6-7-17(15)23)13(8-9-26-20(24)25)11-30-18-5-3-2-4-16(18)21;1-13(27)26-21(28-20(25-26)17-9-8-16(22)12-19(17)23)15(10-11-24)7-6-14-4-2-3-5-18(14)21;1-12(27)25-21(30-20(24-25)16-9-14(22)6-7-18(16)23)13(8-15(28)10-26)11-29-19-5-3-2-4-17(19)21;1-14(26)25-21(27-20(24-25)17-7-3-5-9-19(17)22)16(12-13-23)11-10-15-6-2-4-8-18(15)21/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3;2-7,10,13H,8-9,11H2,1H3,(H4,24,25,26);2-5,8-9,12,15H,6-7,10-11,24H2,1H3;2-7,9,13,15,26,28H,8,10-11H2,1H3;2-9,16H,10-13,23H2,1H3/t;;15-,21-;;16-,21-/m..0.0/s1.

What are the key properties of 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?

2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone has a molecular weight of 2094.47 g/mol, XLogP of 17.99, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-acetyl-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3'-yl]ethyl]guanidine;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-(2,3-dihydroxypropyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-3'-[2-(dimethylamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is sourced from PubChem (CID 123401130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).