[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate

C26H30N4O6S — CID 6370683

IUPAC[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\NC(=O)CCSCCC(=O)N/N=C(/C)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C26H30N4O6S/c1-17(21-5-9-23(10-6-21)35-19(3)31)27-29-25(33)13-15-37-16-14-26(34)30-28-18(2)22-7-11-24(12-8-22)36-20(4)32/h5-12H,13-16H2,1-4H3,(H,29,33)(H,30,34)/b27-17-,28-18-
InChIKeyFZHPUYZHBQDCGC-HJTNQMAYSA-N
MW526.62 g/mol
LogP3.43
Rot. Bonds12

About [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate

[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 6370683) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID6370683
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\NC(=O)CCSCCC(=O)N/N=C(/C)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C26H30N4O6S/c1-17(21-5-9-23(10-6-21)35-19(3)31)27-29-25(33)13-15-37-16-14-26(34)30-28-18(2)22-7-11-24(12-8-22)36-20(4)32/h5-12H,13-16H2,1-4H3,(H,29,33)(H,30,34)/b27-17-,28-18-
InChIKeyFZHPUYZHBQDCGC-HJTNQMAYSA-N
XLogP3.43
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate with MolForge

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Related Compounds

[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
CID 4506218
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]butanamide
CID 17340092
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
N,N'-bis[1-(4-chlorophenyl)ethylideneamino]butanediamide
CID 3140698
N-[1-(4-ethoxyphenyl)ethylideneamino]heptanamide
CID 3694468
N,N'-bis[(Z)-1-(4-hydroxyphenyl)ethylideneamino]nonanediamide
CID 136878224
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylsulfanylpropanamide
CID 94837920
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
N,N'-bis[1-(4-ethylphenyl)ethylideneamino]hexanediamide
CID 3720428
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
N,N'-bis[1-(4-fluorophenyl)ethylideneamino]octanediamide
CID 4172268

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate (CID 6370683) is [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(/C(C)=N\NC(=O)CCSCCC(=O)N/N=C(/C)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is FZHPUYZHBQDCGC-HJTNQMAYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-17(21-5-9-23(10-6-21)35-19(3)31)27-29-25(33)13-15-37-16-14-26(34)30-28-18(2)22-7-11-24(12-8-22)36-20(4)32/h5-12H,13-16H2,1-4H3,(H,29,33)(H,30,34)/b27-17-,28-18-.
What are the key properties of [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate?
[4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 526.62 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-[3-[3-[(2Z)-2-[1-(4-acetyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 6370683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).