(9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide

C141H137F5N24O13S7 — CID 159892227

IUPAC(9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
SMILESCCOc1cc(/C=C2\CC3(CN4C2=NN(CC)CC4c2ccc(F)cc2)CS(=O)C3)ccc1-n1cnc(C)c1.CCc1cn(-c2ccc(/C=C3\OC4(CN5C3=NCCC5(C)c3ccc(F)cc3)CS(=O)C4)c3c2ncn3C)cn1.Cc1cn(-c2ccc(/C=C3\CC4(CN5C3=NOCC5c3ccc(F)cc3)CS(=O)C4)c3cnsc23)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CN5C3=NOC5(C)c3ccc(F)cc3)CS(=O)C4)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CN5C3=NOCC5c3ccc(F)cc3)CS(=O)C4)c3ccsc23)cn1
InChIInChI=1S/C30H31FN6O2S.C30H34FN5O2S.C27H24FN5O2S2.C27H25FN4O4S.C27H23FN4O3S2/c1-4-23-14-36(19-33-23)24-10-5-20(27-26(24)34-18-35(27)3)13-25-28-32-12-11-29(2,21-6-8-22(31)9-7-21)37(28)15-30(39-25)16-40(38)17-30;1-4-35-16-27(23-7-9-25(31)10-8-23)36-17-30(18-39(37)19-30)14-24(29(36)33-35)12-22-6-11-26(28(13-22)38-5-2)34-15-21(3)32-20-34;1-17-11-32(16-29-17)23-7-4-19(22-10-30-36-25(22)23)8-20-9-27(14-37(34)15-27)13-33-24(12-35-31-26(20)33)18-2-5-21(28)6-3-18;1-17-12-31(16-29-17)22-8-3-18(21-9-10-34-24(21)22)11-23-25-30-36-26(2,19-4-6-20(28)7-5-19)32(25)13-27(35-23)14-37(33)15-27;1-17-11-31(16-29-17)22-7-4-19(21-8-9-36-25(21)22)10-24-26-30-34-12-23(18-2-5-20(28)6-3-18)32(26)13-27(35-24)14-37(33)15-27/h5-10,13-14,18-19H,4,11-12,15-17H2,1-3H3;6-13,15,20,27H,4-5,14,16-19H2,1-3H3;2-8,10-11,16,24H,9,12-15H2,1H3;3-8,11-12,16H,9-10,13-15H2,1-2H3;2-11,16,23H,12-15H2,1H3/b25-13-;24-12+;20-8+;23-11-;24-10-
InChIKeyNUWZUFUXDMATHT-ZQTCJOECSA-N
MW2695.26 g/mol
LogP22.59
Rot. Bonds19

About (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide

(9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide (PubChem CID 159892227) has the molecular formula C141H137F5N24O13S7 and a molecular weight of 2695.26 g/mol. Its IUPAC name is (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide.

Molecular Properties

Compound Name(9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
PubChem CID159892227
Molecular FormulaC141H137F5N24O13S7
Molecular Weight2695.26 g/mol
Exact Mass2692.88
IUPAC Name(9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
SMILESCCOc1cc(/C=C2\CC3(CN4C2=NN(CC)CC4c2ccc(F)cc2)CS(=O)C3)ccc1-n1cnc(C)c1.CCc1cn(-c2ccc(/C=C3\OC4(CN5C3=NCCC5(C)c3ccc(F)cc3)CS(=O)C4)c3c2ncn3C)cn1.Cc1cn(-c2ccc(/C=C3\CC4(CN5C3=NOCC5c3ccc(F)cc3)CS(=O)C4)c3cnsc23)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CN5C3=NOC5(C)c3ccc(F)cc3)CS(=O)C4)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CN5C3=NOCC5c3ccc(F)cc3)CS(=O)C4)c3ccsc23)cn1
InChIInChI=1S/C30H31FN6O2S.C30H34FN5O2S.C27H24FN5O2S2.C27H25FN4O4S.C27H23FN4O3S2/c1-4-23-14-36(19-33-23)24-10-5-20(27-26(24)34-18-35(27)3)13-25-28-32-12-11-29(2,21-6-8-22(31)9-7-21)37(28)15-30(39-25)16-40(38)17-30;1-4-35-16-27(23-7-9-25(31)10-8-23)36-17-30(18-39(37)19-30)14-24(29(36)33-35)12-22-6-11-26(28(13-22)38-5-2)34-15-21(3)32-20-34;1-17-11-32(16-29-17)23-7-4-19(22-10-30-36-25(22)23)8-20-9-27(14-37(34)15-27)13-33-24(12-35-31-26(20)33)18-2-5-21(28)6-3-18;1-17-12-31(16-29-17)22-8-3-18(21-9-10-34-24(21)22)11-23-25-30-36-26(2,19-4-6-20(28)7-5-19)32(25)13-27(35-23)14-37(33)15-27;1-17-11-31(16-29-17)22-7-4-19(21-8-9-36-25(21)22)10-24-26-30-34-12-23(18-2-5-20(28)6-3-18)32(26)13-27(35-24)14-37(33)15-27/h5-10,13-14,18-19H,4,11-12,15-17H2,1-3H3;6-13,15,20,27H,4-5,14,16-19H2,1-3H3;2-8,10-11,16,24H,9,12-15H2,1H3;3-8,11-12,16H,9-10,13-15H2,1-2H3;2-11,16,23H,12-15H2,1H3/b25-13-;24-12+;20-8+;23-11-;24-10-
InChIKeyNUWZUFUXDMATHT-ZQTCJOECSA-N
XLogP22.59
TPSA360.24 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds19
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002695.26
LogP ≤ 522.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide 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

(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methylspiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylspiro[2,3,6,8-tetrahydropyrido[1,2-a]pyrimidine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,3'-thietane];(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,3'-thietane] 1'-oxide
CID 157457555
[(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1',1'-dioxospiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thiolane]-3-yl]methanol;[(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1',1'-dioxospiro[6,8-dihydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane]-4-yl]methanol;(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methylspiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] 1',1'-dioxide;(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,3'-thietane] 1',1'-dioxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,3'-thiolane] 1',1'-dioxide
CID 162130818

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide?
The IUPAC name of (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide (CID 159892227) is (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide.
What is the SMILES notation for (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide?
The canonical SMILES for (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide is CCOc1cc(/C=C2\CC3(CN4C2=NN(CC)CC4c2ccc(F)cc2)CS(=O)C3)ccc1-n1cnc(C)c1.CCc1cn(-c2ccc(/C=C3\OC4(CN5C3=NCCC5(C)c3ccc(F)cc3)CS(=O)C4)c3c2ncn3C)cn1.Cc1cn(-c2ccc(/C=C3\CC4(CN5C3=NOCC5c3ccc(F)cc3)CS(=O)C4)c3cnsc23)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CN5C3=NOC5(C)c3ccc(F)cc3)CS(=O)C4)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\OC4(CN5C3=NOCC5c3ccc(F)cc3)CS(=O)C4)c3ccsc23)cn1.
What is the InChIKey of (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide?
The InChIKey is NUWZUFUXDMATHT-ZQTCJOECSA-N. The full InChI is InChI=1S/C30H31FN6O2S.C30H34FN5O2S.C27H24FN5O2S2.C27H25FN4O4S.C27H23FN4O3S2/c1-4-23-14-36(19-33-23)24-10-5-20(27-26(24)34-18-35(27)3)13-25-28-32-12-11-29(2,21-6-8-22(31)9-7-21)37(28)15-30(39-25)16-40(38)17-30;1-4-35-16-27(23-7-9-25(31)10-8-23)36-17-30(18-39(37)19-30)14-24(29(36)33-35)12-22-6-11-26(28(13-22)38-5-2)34-15-21(3)32-20-34;1-17-11-32(16-29-17)23-7-4-19(22-10-30-36-25(22)23)8-20-9-27(14-37(34)15-27)13-33-24(12-35-31-26(20)33)18-2-5-21(28)6-3-18;1-17-12-31(16-29-17)22-8-3-18(21-9-10-34-24(21)22)11-23-25-30-36-26(2,19-4-6-20(28)7-5-19)32(25)13-27(35-23)14-37(33)15-27;1-17-11-31(16-29-17)22-7-4-19(21-8-9-36-25(21)22)10-24-26-30-34-12-23(18-2-5-20(28)6-3-18)32(26)13-27(35-24)14-37(33)15-27/h5-10,13-14,18-19H,4,11-12,15-17H2,1-3H3;6-13,15,20,27H,4-5,14,16-19H2,1-3H3;2-8,10-11,16,24H,9,12-15H2,1H3;3-8,11-12,16H,9-10,13-15H2,1-2H3;2-11,16,23H,12-15H2,1H3/b25-13-;24-12+;20-8+;23-11-;24-10-.
What are the key properties of (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide?
(9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide has a molecular weight of 2695.26 g/mol, XLogP of 22.59, 19 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-ethyl-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-thietane] 1'-oxide;(9Z)-9-[[7-(4-ethylimidazol-1-yl)-3-methylbenzimidazol-4-yl]methylidene]-4-(4-fluorophenyl)-4-methylspiro[3,6-dihydro-2H-pyrimido[2,1-c][1,4]oxazine-7,3'-thietane] 1'-oxide;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1-benzothiophen-4-yl]methylidene]spiro[4,6-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazine-7,3'-thietane] 1'-oxide;(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide is sourced from PubChem (CID 159892227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).