2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C16H22N2O6S — CID 7669313

IUPAC2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCOc1ccc(/C=N\OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H22N2O6S/c1-18(13-6-7-25(20,21)11-13)16(19)10-24-17-9-12-4-5-14(22-2)15(8-12)23-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b17-9-/t13-/m1/s1
InChIKeyDJLKIBHGUAEACC-ZLYHGVDXSA-N
MW370.43 g/mol
LogP0.70
Rot. Bonds7

About 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 7669313) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID7669313
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCOc1ccc(/C=N\OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H22N2O6S/c1-18(13-6-7-25(20,21)11-13)16(19)10-24-17-9-12-4-5-14(22-2)15(8-12)23-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b17-9-/t13-/m1/s1
InChIKeyDJLKIBHGUAEACC-ZLYHGVDXSA-N
XLogP0.70
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
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'}

Analyze 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxyacetamide
CID 7663377
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 93011669
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 9417038
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902810
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902811
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517406
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide
CID 7702634

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 7669313) is 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is COc1ccc(/C=N\OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is DJLKIBHGUAEACC-ZLYHGVDXSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-18(13-6-7-25(20,21)11-13)16(19)10-24-17-9-12-4-5-14(22-2)15(8-12)23-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b17-9-/t13-/m1/s1.
What are the key properties of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 370.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 7669313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).