acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol

C28H34N4O4S — CID 143836171

IUPACacetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol
SMILESCC=O.CO.[H]/N=C(C)/C(=N/Nc1cccc(/C(C#C)=C/SC)c1O)C(=O)Nc1ccc2c(c1)CCCC2
InChIInChI=1S/C25H26N4O2S.C2H4O.CH4O/c1-4-17(15-32-3)21-10-7-11-22(24(21)30)28-29-23(16(2)26)25(31)27-20-13-12-18-8-5-6-9-19(18)14-20;1-2-3;1-2/h1,7,10-15,26,28,30H,5-6,8-9H2,2-3H3,(H,27,31);2H,1H3;2H,1H3/b17-15+,26-16+,29-23-;;
InChIKeyFDGSIKUDATZETQ-ZUSZDBOWSA-N
MW522.67 g/mol
LogP4.87
Rot. Bonds7

About acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol

acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol (PubChem CID 143836171) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol.

Molecular Properties

Compound Nameacetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol
PubChem CID143836171
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Nameacetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol
SMILESCC=O.CO.[H]/N=C(C)/C(=N/Nc1cccc(/C(C#C)=C/SC)c1O)C(=O)Nc1ccc2c(c1)CCCC2
InChIInChI=1S/C25H26N4O2S.C2H4O.CH4O/c1-4-17(15-32-3)21-10-7-11-22(24(21)30)28-29-23(16(2)26)25(31)27-20-13-12-18-8-5-6-9-19(18)14-20;1-2-3;1-2/h1,7,10-15,26,28,30H,5-6,8-9H2,2-3H3,(H,27,31);2H,1H3;2H,1H3/b17-15+,26-16+,29-23-;;
InChIKeyFDGSIKUDATZETQ-ZUSZDBOWSA-N
XLogP4.87
TPSA134.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol?
The IUPAC name of acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol (CID 143836171) is acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol.
What is the SMILES notation for acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol?
The canonical SMILES for acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol is CC=O.CO.[H]/N=C(C)/C(=N/Nc1cccc(/C(C#C)=C/SC)c1O)C(=O)Nc1ccc2c(c1)CCCC2.
What is the InChIKey of acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol?
The InChIKey is FDGSIKUDATZETQ-ZUSZDBOWSA-N. The full InChI is InChI=1S/C25H26N4O2S.C2H4O.CH4O/c1-4-17(15-32-3)21-10-7-11-22(24(21)30)28-29-23(16(2)26)25(31)27-20-13-12-18-8-5-6-9-19(18)14-20;1-2-3;1-2/h1,7,10-15,26,28,30H,5-6,8-9H2,2-3H3,(H,27,31);2H,1H3;2H,1H3/b17-15+,26-16+,29-23-;;.
What are the key properties of acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol?
acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol has a molecular weight of 522.67 g/mol, XLogP of 4.87, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol is sourced from PubChem (CID 143836171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).