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

C21H23N5O5S — CID 135635829

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(O)cc2O)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23N5O5S/c1-4-26-20(13-6-8-17(30-2)18(9-13)31-3)24-25-21(26)32-12-19(29)23-22-11-14-5-7-15(27)10-16(14)28/h5-11,27-28H,4,12H2,1-3H3,(H,23,29)/b22-11+
InChIKeyAAGSQTZBCRHDFD-SSDVNMTOSA-N
MW457.51 g/mol
LogP2.64
Rot. Bonds9

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135635829) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135635829
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(O)cc2O)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23N5O5S/c1-4-26-20(13-6-8-17(30-2)18(9-13)31-3)24-25-21(26)32-12-19(29)23-22-11-14-5-7-15(27)10-16(14)28/h5-11,27-28H,4,12H2,1-3H3,(H,23,29)/b22-11+
InChIKeyAAGSQTZBCRHDFD-SSDVNMTOSA-N
XLogP2.64
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135641728
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 4509604
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6886258
2-[2-[(Z)-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6134058
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135598960
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6886598
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4509091
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 6082737
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1391695
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6887526
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642071
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135635829) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2ccc(O)cc2O)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AAGSQTZBCRHDFD-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-4-26-20(13-6-8-17(30-2)18(9-13)31-3)24-25-21(26)32-12-19(29)23-22-11-14-5-7-15(27)10-16(14)28/h5-11,27-28H,4,12H2,1-3H3,(H,23,29)/b22-11+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135635829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).