(E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

C23H26N2O4S — CID 6434479

IUPAC(E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESCc1nc2c(s1)CCc1ccccc1C2=C1CC[NH+](C)CC1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C19H22N2S.C4H4O4/c1-13-20-19-17(22-13)8-7-14-5-3-4-6-16(14)18(19)15-9-11-21(2)12-10-15;5-3(6)1-2-4(7)8/h3-6H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZULXSINSCDRIV-WLHGVMLRSA-N
MW426.54 g/mol
LogP1.04
Rot. Bonds2

About (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

(E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (PubChem CID 6434479) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.

Molecular Properties

Compound Name(E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
PubChem CID6434479
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESCc1nc2c(s1)CCc1ccccc1C2=C1CC[NH+](C)CC1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C19H22N2S.C4H4O4/c1-13-20-19-17(22-13)8-7-14-5-3-4-6-16(14)18(19)15-9-11-21(2)12-10-15;5-3(6)1-2-4(7)8/h3-6H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZULXSINSCDRIV-WLHGVMLRSA-N
XLogP1.04
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (CID 6434479) is (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.
What is the SMILES notation for (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The canonical SMILES for (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is Cc1nc2c(s1)CCc1ccccc1C2=C1CC[NH+](C)CC1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The InChIKey is IZULXSINSCDRIV-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2S.C4H4O4/c1-13-20-19-17(22-13)8-7-14-5-3-4-6-16(14)18(19)15-9-11-21(2)12-10-15;5-3(6)1-2-4(7)8/h3-6H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
(E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene has a molecular weight of 426.54 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-oxobut-2-enoate;5-methyl-2-(1-methylpiperidin-1-ium-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is sourced from PubChem (CID 6434479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).