(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]

C26H26N4O2S — CID 25143734

IUPAC(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
SMILESCOc1cc(/C=C2\CCCN3C2=NOC32CCSc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26N4O2S/c1-18-16-29(17-27-18)22-10-9-19(15-23(22)31-2)14-20-6-5-12-30-25(20)28-32-26(30)11-13-33-24-8-4-3-7-21(24)26/h3-4,7-10,14-17H,5-6,11-13H2,1-2H3/b20-14+
InChIKeyPUNLDEXZDRIXPO-XSFVSMFZSA-N
MW458.59 g/mol
LogP5.36
Rot. Bonds3

About (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]

(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] (PubChem CID 25143734) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine].

Molecular Properties

Compound Name(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
PubChem CID25143734
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
SMILESCOc1cc(/C=C2\CCCN3C2=NOC32CCSc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26N4O2S/c1-18-16-29(17-27-18)22-10-9-19(15-23(22)31-2)14-20-6-5-12-30-25(20)28-32-26(30)11-13-33-24-8-4-3-7-21(24)26/h3-4,7-10,14-17H,5-6,11-13H2,1-2H3/b20-14+
InChIKeyPUNLDEXZDRIXPO-XSFVSMFZSA-N
XLogP5.36
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] with MolForge

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Related Compounds

(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 25145701
(8'Z)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 59502188
6,8-difluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 67546006
8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3-pyridin-2-yl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 76798099
1-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
CID 76798055
(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid
CID 143988006
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde
CID 75145925
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75147485
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46199883
[(8E)-3-(2,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46200043
[(8E)-3-(3-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 56946529
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
CID 46201984

Frequently Asked Questions

What is the IUPAC name of (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]?
The IUPAC name of (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] (CID 25143734) is (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine].
What is the SMILES notation for (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]?
The canonical SMILES for (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] is COc1cc(/C=C2\CCCN3C2=NOC32CCSc3ccccc32)ccc1-n1cnc(C)c1.
What is the InChIKey of (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]?
The InChIKey is PUNLDEXZDRIXPO-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-16-29(17-27-18)22-10-9-19(15-23(22)31-2)14-20-6-5-12-30-25(20)28-32-26(30)11-13-33-24-8-4-3-7-21(24)26/h3-4,7-10,14-17H,5-6,11-13H2,1-2H3/b20-14+.
What are the key properties of (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]?
(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] has a molecular weight of 458.59 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrothiochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine] is sourced from PubChem (CID 25143734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).