2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C19H19F3N2O5S — CID 56669772

IUPAC2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19F3N2O5S/c1-26-15-8-12(9-16(27-2)18(15)28-3)10-23-24-17(25)11-30-14-6-4-13(5-7-14)29-19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25)/b23-10+
InChIKeyCPSWMMWOKROGJF-AUEPDCJTSA-N
MW444.43 g/mol
LogP3.85
Rot. Bonds9

About 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 56669772) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID56669772
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19F3N2O5S/c1-26-15-8-12(9-16(27-2)18(15)28-3)10-23-24-17(25)11-30-14-6-4-13(5-7-14)29-19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25)/b23-10+
InChIKeyCPSWMMWOKROGJF-AUEPDCJTSA-N
XLogP3.85
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.85
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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126216386
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6887064
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208840

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 56669772) is 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is CPSWMMWOKROGJF-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-26-15-8-12(9-16(27-2)18(15)28-3)10-23-24-17(25)11-30-14-6-4-13(5-7-14)29-19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25)/b23-10+.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 444.43 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 56669772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).