(Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium

C19H21NO5S — CID 6918142

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccccc1Sc1cccc(O)c1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C15H17NOS.C4H4O4/c1-16(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(17)10-14;5-3(6)1-2-4(7)8/h3-10,17H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYLZUWDVZEDYTBB-BTJKTKAUSA-N
MW375.45 g/mol
LogP0.56
Rot. Bonds6

About (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium

(Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium (PubChem CID 6918142) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium
PubChem CID6918142
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccccc1Sc1cccc(O)c1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C15H17NOS.C4H4O4/c1-16(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(17)10-14;5-3(6)1-2-4(7)8/h3-10,17H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYLZUWDVZEDYTBB-BTJKTKAUSA-N
XLogP0.56
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 15945792
CID 15945829
CID 15945829
CID 15945766
CID 15945766
Phenol, 3-((2-((dimethylamino)methyl)phenyl)sulfonyl)-
CID 3080346
Phenol, 3-((2-(dimethylamino)methyl)phenyl)sulfinyl-
CID 3080507
Phenol, 3-((2-((dipropylamino)methyl)phenyl)thio)-, hydrochloride
CID 3080340
(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 11948846
(Z)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol;hydrate
CID 15945790
Vubf 15468
CID 130963
Phenol, 3-((2-((dimethylamino)methyl)phenyl)thio)-, hydrobromide
CID 3080309
Phenol, 3-((2-((dimethylamino)methyl)phenyl)thio)-, hydrochloride
CID 3080310
Phenol, 3-((2-((diethylamino)methyl)phenyl)thio)-, hydrochloride
CID 3080334

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium (CID 6918142) is (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium is C[NH+](C)Cc1ccccc1Sc1cccc(O)c1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium?
The InChIKey is YLZUWDVZEDYTBB-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H17NOS.C4H4O4/c1-16(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(17)10-14;5-3(6)1-2-4(7)8/h3-10,17H,11H2,1-2H3;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-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium has a molecular weight of 375.45 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;[2-(3-hydroxyphenyl)sulfanylphenyl]methyl-dimethylazanium is sourced from PubChem (CID 6918142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).