butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate

C19H22N2O4S — CID 135530389

IUPACbutyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate
SMILESCCCCOC(=O)C(O)=C(/C=N/C(=S)c1cccnc1)C(=O)C=C(C)C
InChIInChI=1S/C19H22N2O4S/c1-4-5-9-25-19(24)17(23)15(16(22)10-13(2)3)12-21-18(26)14-7-6-8-20-11-14/h6-8,10-12,23H,4-5,9H2,1-3H3/b17-15?,21-12+
InChIKeyKXUZENOWHUGQGZ-MZSYWWAYSA-N
MW374.46 g/mol
LogP3.52
Rot. Bonds8

About butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate

butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate (PubChem CID 135530389) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate
PubChem CID135530389
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namebutyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate
SMILESCCCCOC(=O)C(O)=C(/C=N/C(=S)c1cccnc1)C(=O)C=C(C)C
InChIInChI=1S/C19H22N2O4S/c1-4-5-9-25-19(24)17(23)15(16(22)10-13(2)3)12-21-18(26)14-7-6-8-20-11-14/h6-8,10-12,23H,4-5,9H2,1-3H3/b17-15?,21-12+
InChIKeyKXUZENOWHUGQGZ-MZSYWWAYSA-N
XLogP3.52
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
CID 135519480
butyl 2-imino-2-pyridin-3-ylacetate
CID 139939287
heptyl pyridine-3-carboxylate
CID 531638
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
(Z)-1-hydroxy-1-pyridin-3-ylhept-1-en-3-one
CID 45272531
butyl N-cyanopyridine-3-carboximidate
CID 10375608
3-[1-(4-butoxyphenyl)prop-1-en-2-yl]pyridine
CID 139780821
methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate
CID 173301593
butyl N-(pyridine-3-carboximidoyl)carbamate
CID 173285765
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
1-pyridin-3-ylpentan-1-one
CID 12648543

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate?
The IUPAC name of butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate (CID 135530389) is butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate.
What is the SMILES notation for butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate?
The canonical SMILES for butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate is CCCCOC(=O)C(O)=C(/C=N/C(=S)c1cccnc1)C(=O)C=C(C)C.
What is the InChIKey of butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate?
The InChIKey is KXUZENOWHUGQGZ-MZSYWWAYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-4-5-9-25-19(24)17(23)15(16(22)10-13(2)3)12-21-18(26)14-7-6-8-20-11-14/h6-8,10-12,23H,4-5,9H2,1-3H3/b17-15?,21-12+.
What are the key properties of butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate?
butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate has a molecular weight of 374.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate is sourced from PubChem (CID 135530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).