[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate

C20H20N2O6S — CID 90852720

IUPAC[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate
SMILESCOc1ccc(Sc2ccc(OC)c(C=NOC(C)=O)c2)cc1C=NOC(C)=O
InChIInChI=1S/C20H20N2O6S/c1-13(23)27-21-11-15-9-17(5-7-19(15)25-3)29-18-6-8-20(26-4)16(10-18)12-22-28-14(2)24/h5-12H,1-4H3
InChIKeyFQTSFBDAIAADDT-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.65
Rot. Bonds8

About [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate

[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate (PubChem CID 90852720) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate.

Molecular Properties

Compound Name[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate
PubChem CID90852720
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate
SMILESCOc1ccc(Sc2ccc(OC)c(C=NOC(C)=O)c2)cc1C=NOC(C)=O
InChIInChI=1S/C20H20N2O6S/c1-13(23)27-21-11-15-9-17(5-7-19(15)25-3)29-18-6-8-20(26-4)16(10-18)12-22-28-14(2)24/h5-12H,1-4H3
InChIKeyFQTSFBDAIAADDT-UHFFFAOYSA-N
XLogP3.65
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
[(E)-(8-hydroxy-4-methoxynaphthalen-1-yl)methylideneamino] acetate
CID 166107353
[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
CID 4071828
5-(3-carbonochloridoyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoyl chloride
CID 10714255
[(Z)-(2,5-dimethoxyphenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5400870
[(Z)-naphthalen-1-ylmethylideneamino] acetate
CID 100995870
[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate
CID 54323517
1-[3-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]oxymethyl]-4-methoxyphenyl]ethanone
CID 9355424
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
CID 6909993
2-[(E)-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methylideneamino]guanidine
CID 44572744
[(E)-[4-(4,8-dimethoxynaphthalene-1-carbonyl)phenyl]methylideneamino] acetate
CID 155779447

Frequently Asked Questions

What is the IUPAC name of [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate?
The IUPAC name of [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate (CID 90852720) is [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate.
What is the SMILES notation for [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate?
The canonical SMILES for [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate is COc1ccc(Sc2ccc(OC)c(C=NOC(C)=O)c2)cc1C=NOC(C)=O.
What is the InChIKey of [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate?
The InChIKey is FQTSFBDAIAADDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-13(23)27-21-11-15-9-17(5-7-19(15)25-3)29-18-6-8-20(26-4)16(10-18)12-22-28-14(2)24/h5-12H,1-4H3.
What are the key properties of [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate?
[[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate has a molecular weight of 416.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[3-(acetyloxyiminomethyl)-4-methoxyphenyl]sulfanyl-2-methoxyphenyl]methylideneamino] acetate is sourced from PubChem (CID 90852720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).