2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C17H19N3O4S — CID 5331422

IUPAC2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C17H19N3O4S/c1-22-13-8-12(9-14(23-2)17(13)24-3)10-19-20-15(21)11-25-16-6-4-5-7-18-16/h4-10H,11H2,1-3H3,(H,20,21)/b19-10+
InChIKeyXAQAAEFEDVTWQH-VXLYETTFSA-N
MW361.42 g/mol
LogP2.35
Rot. Bonds8

About 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 5331422) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID5331422
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C17H19N3O4S/c1-22-13-8-12(9-14(23-2)17(13)24-3)10-19-20-15(21)11-25-16-6-4-5-7-18-16/h4-10H,11H2,1-3H3,(H,20,21)/b19-10+
InChIKeyXAQAAEFEDVTWQH-VXLYETTFSA-N
XLogP2.35
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17047913
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19576410
2-methoxy-4-nitro-6-[(Z)-[(2-pyridin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenolate
CID 6997022
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135486010
2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1237915
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 5331422) is 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2ccccn2)cc(OC)c1OC.
What is the InChIKey of 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is XAQAAEFEDVTWQH-VXLYETTFSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-22-13-8-12(9-14(23-2)17(13)24-3)10-19-20-15(21)11-25-16-6-4-5-7-18-16/h4-10H,11H2,1-3H3,(H,20,21)/b19-10+.
What are the key properties of 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 361.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5331422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).