(Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene

C20H19NO4S — CID 6435526

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
SMILESO=C([O-])/C=C\C(=O)O.c1ccc2c(c1)CC1C[NH2+]Cc3cccc(c31)S2
InChIInChI=1S/C16H15NS.C4H4O4/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13;5-3(6)1-2-4(7)8/h1-7,13,17H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQSBMUTIZCLBU-BTJKTKAUSA-N
MW369.44 g/mol
LogP0.93
Rot. Bonds2

About (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene

(Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene (PubChem CID 6435526) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
PubChem CID6435526
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
SMILESO=C([O-])/C=C\C(=O)O.c1ccc2c(c1)CC1C[NH2+]Cc3cccc(c31)S2
InChIInChI=1S/C16H15NS.C4H4O4/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13;5-3(6)1-2-4(7)8/h1-7,13,17H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQSBMUTIZCLBU-BTJKTKAUSA-N
XLogP0.93
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.93
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;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene with MolForge

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Related Compounds

N-methyl-N-[2-(1-naphthylsulfanyl)benzyl]amine
CID 15945751
(Z)-but-2-enedioic acid;2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167703
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704
Dibenzo(b,e)thiepin-3-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435435
1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-2-methyl-, (Z)-2-butenedioate (1:1)
CID 6435525
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444459
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760
Piperazine, 1-(10,11-dihydro-11-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444762
Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)
CID 6445413
Piperazine, 1-(10,11-dihydro-8-ethyldibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)
CID 6446160
1,2-Ethanediamine, N,N-diethyl-N'-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-11-yl)-, (Z)-2-butenedioate (1:1)
CID 6448285
1,2-Ethanediamine, N-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-11-yl)-, (Z)-2-butenedioate (1:1)
CID 6448289

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene (CID 6435526) is (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene is O=C([O-])/C=C\C(=O)O.c1ccc2c(c1)CC1C[NH2+]Cc3cccc(c31)S2.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
The InChIKey is AQQSBMUTIZCLBU-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H15NS.C4H4O4/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13;5-3(6)1-2-4(7)8/h1-7,13,17H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene?
(Z)-4-hydroxy-4-oxobut-2-enoate;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene has a molecular weight of 369.44 g/mol, XLogP of 0.93, 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;2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene is sourced from PubChem (CID 6435526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).