ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)

C105H111F17N16O13S4 — CID 159242180

About ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)

ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol) (PubChem CID 159242180) has the molecular formula C105H111F17N16O13S4 and a molecular weight of 2256.38 g/mol. Its IUPAC name is ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol).

Molecular Properties

• Compound Name: ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)
• PubChem CID: 159242180
• Molecular Formula: C105H111F17N16O13S4
• Molecular Weight: 2256.38 g/mol
• Exact Mass: 2254.71
• IUPAC Name: ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)
• SMILES: CCOC(=O)C1(c2ccc(S(F)(F)(F)(F)F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(S(C)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(S(C)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(S(C)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H27F5N4O4S.3C26H28F4N4O3S/c1-4-39-26(37)27(21-8-10-22(11-9-21)41(28,29,30,31)32)36-13-5-6-20(25(36)34-40-27)14-19-7-12-23(24(15-19)38-3)35-16-18(2)33-17-35;3*1-18-15-33(17-31-18)23-11-6-19(14-24(23)36-2)13-20-5-4-12-34-25(20)32-37-26(34,16-35)21-7-9-22(10-8-21)38(3,27,28,29)30/h7-12,14-17H,4-6,13H2,1-3H3;3*6-11,13-15,17,35H,4-5,12,16H2,1-3H3/b20-14+;3*20-13+
• InChIKey: KUFSAYLONQGHDY-OINFSRTCSA-N
• XLogP: 25.87
• TPSA: 294.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.38
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)?

The IUPAC name of ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol) (CID 159242180) is ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol).

What is the SMILES notation for ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)?

The canonical SMILES for ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol) is CCOC(=O)C1(c2ccc(S(F)(F)(F)(F)F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(S(C)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(S(C)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(S(C)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)?

The InChIKey is KUFSAYLONQGHDY-OINFSRTCSA-N. The full InChI is InChI=1S/C27H27F5N4O4S.3C26H28F4N4O3S/c1-4-39-26(37)27(21-8-10-22(11-9-21)41(28,29,30,31)32)36-13-5-6-20(25(36)34-40-27)14-19-7-12-23(24(15-19)38-3)35-16-18(2)33-17-35;3*1-18-15-33(17-31-18)23-11-6-19(14-24(23)36-2)13-20-5-4-12-34-25(20)32-37-26(34,16-35)21-7-9-22(10-8-21)38(3,27,28,29)30/h7-12,14-17H,4-6,13H2,1-3H3;3*6-11,13-15,17,35H,4-5,12,16H2,1-3H3/b20-14+;3*20-13+.

What are the key properties of ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol)?

ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol) has a molecular weight of 2256.38 g/mol, XLogP of 25.87, 25 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;tris([(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol) is sourced from PubChem (CID 159242180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).