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

C19H19N5O3S — CID 135411552

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1
InChIInChI=1S/C19H19N5O3S/c1-13-21-23-19(24(13)15-6-4-3-5-7-15)28-12-18(26)22-20-11-14-10-16(27-2)8-9-17(14)25/h3-11,25H,12H2,1-2H3,(H,22,26)/b20-11+
InChIKeyMSIQPEIRXOWYLY-RGVLZGJSSA-N
MW397.46 g/mol
LogP2.53
Rot. Bonds7

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

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 135411552) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID135411552
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1
InChIInChI=1S/C19H19N5O3S/c1-13-21-23-19(24(13)15-6-4-3-5-7-15)28-12-18(26)22-20-11-14-10-16(27-2)8-9-17(14)25/h3-11,25H,12H2,1-2H3,(H,22,26)/b20-11+
InChIKeyMSIQPEIRXOWYLY-RGVLZGJSSA-N
XLogP2.53
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 135411552) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MSIQPEIRXOWYLY-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-13-21-23-19(24(13)15-6-4-3-5-7-15)28-12-18(26)22-20-11-14-10-16(27-2)8-9-17(14)25/h3-11,25H,12H2,1-2H3,(H,22,26)/b20-11+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135411552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).