(2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide

C27H30FN3O3S — CID 25184555

IUPAC(2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide
SMILESCOc1cc(/C=C2\CCC3CCCC(C)(c4ccc(F)cc4)N3S2(=O)=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H30FN3O3S/c1-19-17-30(18-29-19)25-13-6-20(16-26(25)34-3)15-24-12-11-23-5-4-14-27(2,31(23)35(24,32)33)21-7-9-22(28)10-8-21/h6-10,13,15-18,23H,4-5,11-12,14H2,1-3H3/b24-15+
InChIKeyCRQSZTDNGBWMFB-BUVRLJJBSA-N
MW495.62 g/mol
LogP5.56
Rot. Bonds4

About (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide

(2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide (PubChem CID 25184555) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide.

Molecular Properties

Compound Name(2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide
PubChem CID25184555
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name(2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide
SMILESCOc1cc(/C=C2\CCC3CCCC(C)(c4ccc(F)cc4)N3S2(=O)=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H30FN3O3S/c1-19-17-30(18-29-19)25-13-6-20(16-26(25)34-3)15-24-12-11-23-5-4-14-27(2,31(23)35(24,32)33)21-7-9-22(28)10-8-21/h6-10,13,15-18,23H,4-5,11-12,14H2,1-3H3/b24-15+
InChIKeyCRQSZTDNGBWMFB-BUVRLJJBSA-N
XLogP5.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-one
CID 74402818
(3S,3aS,7E)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3a,4,5,6-tetrahydro-2,1-benzoxazole
CID 59502170
5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5-dimethyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one
CID 74402717
(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
(3S,7Z)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,5-dihydro-3aH-pyrano[3,4-c][1,2]oxazole
CID 25143879
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(2Z)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-imine
CID 25184858
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylspiro[6,8-dihydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
CID 42610533
8a-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-one
CID 25142140
(3S,6E,8aS)-3-(3,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 24780734
(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
CID 24781613
(6R,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 67461426

Frequently Asked Questions

What is the IUPAC name of (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide?
The IUPAC name of (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide (CID 25184555) is (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide.
What is the SMILES notation for (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide?
The canonical SMILES for (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide is COc1cc(/C=C2\CCC3CCCC(C)(c4ccc(F)cc4)N3S2(=O)=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide?
The InChIKey is CRQSZTDNGBWMFB-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-19-17-30(18-29-19)25-13-6-20(16-26(25)34-3)15-24-12-11-23-5-4-14-27(2,31(23)35(24,32)33)21-7-9-22(28)10-8-21/h6-10,13,15-18,23H,4-5,11-12,14H2,1-3H3/b24-15+.
What are the key properties of (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide?
(2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide has a molecular weight of 495.62 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-3,4,4a,5,6,7-hexahydropyrido[1,2-b]thiazine 1,1-dioxide is sourced from PubChem (CID 25184555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).