N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21N5O4S — CID 135544899

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O4S/c1-33-19-10-8-17(9-11-19)23-27-28-24(29(23)18-5-3-2-4-6-18)34-15-22(32)26-25-14-16-7-12-20(30)21(31)13-16/h2-14,30-31H,15H2,1H3,(H,26,32)/b25-14+
InChIKeyLKFJOPYENSATSM-AFUMVMLFSA-N
MW475.53 g/mol
LogP3.60
Rot. Bonds8

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135544899) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135544899
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O4S/c1-33-19-10-8-17(9-11-19)23-27-28-24(29(23)18-5-3-2-4-6-18)34-15-22(32)26-25-14-16-7-12-20(30)21(31)13-16/h2-14,30-31H,15H2,1H3,(H,26,32)/b25-14+
InChIKeyLKFJOPYENSATSM-AFUMVMLFSA-N
XLogP3.60
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', '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'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1414887
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1125326
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642097
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757688
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863912
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6872291
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 1027730
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641600
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6872292
4-[[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 1401780
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135544899) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LKFJOPYENSATSM-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-33-19-10-8-17(9-11-19)23-27-28-24(29(23)18-5-3-2-4-6-18)34-15-22(32)26-25-14-16-7-12-20(30)21(31)13-16/h2-14,30-31H,15H2,1H3,(H,26,32)/b25-14+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 475.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135544899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).