(Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium

C23H25NO4S — CID 6439699

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
SMILESC[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGGYSHFFKUHGBIK-BTJKTKAUSA-N
MW411.52 g/mol
LogP1.33
Rot. Bonds2

About (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium

(Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium (PubChem CID 6439699) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
PubChem CID6439699
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
SMILESC[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGGYSHFFKUHGBIK-BTJKTKAUSA-N
XLogP1.33
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium with MolForge

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Related Compounds

Ketotifen Fumarate
CID 5282408
N-Desmethylketotifen Hydrogen Fumarate
CID 45489140
Pizotifen Maleate
CID 11718531
Butanedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
CID 44246706
oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
CID 45489122
Piperazine, 1-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444663
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Dithiadenoxide
CID 6444727
1-Propanamine, N,N-dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene, (Z)-, (Z)-2-butenedioate (1:1)
CID 6446198
Piperidine, 4-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-1-methyl-, (+-)-, (Z)-2-butenedioate (1:1)
CID 6449463
(Z)-but-2-enedioate;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 45479747
Compound 26-921
CID 6443566

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium (CID 6439699) is (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium is C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
The InChIKey is GGYSHFFKUHGBIK-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
(Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium has a molecular weight of 411.52 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium is sourced from PubChem (CID 6439699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).