N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide

C22H26N4O4S — CID 135431370

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide
SMILESO=C(CCCSCCCC(=O)N/N=C/c1ccccc1O)N/N=C\c1ccccc1O
InChIInChI=1S/C22H26N4O4S/c27-19-9-3-1-7-17(19)15-23-25-21(29)11-5-13-31-14-6-12-22(30)26-24-16-18-8-2-4-10-20(18)28/h1-4,7-10,15-16,27-28H,5-6,11-14H2,(H,25,29)(H,26,30)/b23-15-,24-16+
InChIKeyMWGPMYRFUXZJAS-REPVBDINSA-N
MW442.54 g/mol
LogP2.99
Rot. Bonds12

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide (PubChem CID 135431370) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide
PubChem CID135431370
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide
SMILESO=C(CCCSCCCC(=O)N/N=C/c1ccccc1O)N/N=C\c1ccccc1O
InChIInChI=1S/C22H26N4O4S/c27-19-9-3-1-7-17(19)15-23-25-21(29)11-5-13-31-14-6-12-22(30)26-24-16-18-8-2-4-10-20(18)28/h1-4,7-10,15-16,27-28H,5-6,11-14H2,(H,25,29)(H,26,30)/b23-15-,24-16+
InChIKeyMWGPMYRFUXZJAS-REPVBDINSA-N
XLogP2.99
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide (CID 135431370) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide is O=C(CCCSCCCC(=O)N/N=C/c1ccccc1O)N/N=C\c1ccccc1O.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide?
The InChIKey is MWGPMYRFUXZJAS-REPVBDINSA-N. The full InChI is InChI=1S/C22H26N4O4S/c27-19-9-3-1-7-17(19)15-23-25-21(29)11-5-13-31-14-6-12-22(30)26-24-16-18-8-2-4-10-20(18)28/h1-4,7-10,15-16,27-28H,5-6,11-14H2,(H,25,29)(H,26,30)/b23-15-,24-16+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide has a molecular weight of 442.54 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide is sourced from PubChem (CID 135431370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).