2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide

C16H22N2O6S — CID 55435641

IUPAC2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cccc(/C=N/OC(C)C(=O)NC2CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C16H22N2O6S/c1-11(16(19)18-13-7-8-25(20,21)10-13)24-17-9-12-5-4-6-14(22-2)15(12)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)/b17-9+
InChIKeyGCOMEJQFGKMDDO-RQZCQDPDSA-N
MW370.43 g/mol
LogP0.75
Rot. Bonds7

About 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide

2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 55435641) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID55435641
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cccc(/C=N/OC(C)C(=O)NC2CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C16H22N2O6S/c1-11(16(19)18-13-7-8-25(20,21)10-13)24-17-9-12-5-4-6-14(22-2)15(12)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)/b17-9+
InChIKeyGCOMEJQFGKMDDO-RQZCQDPDSA-N
XLogP0.75
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.75
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-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
(2R)-2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide
CID 7704240
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249253
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735948
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8738968
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 94024614
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide (CID 55435641) is 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide is COc1cccc(/C=N/OC(C)C(=O)NC2CCS(=O)(=O)C2)c1OC.
What is the InChIKey of 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is GCOMEJQFGKMDDO-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-11(16(19)18-13-7-8-25(20,21)10-13)24-17-9-12-5-4-6-14(22-2)15(12)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)/b17-9+.
What are the key properties of 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide?
2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 370.43 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 55435641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).