3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C21H21N3O5S — CID 655737

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C21H21N3O5S/c1-22-20(26)18-10-19(25)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,26)/b23-21-
InChIKeyVGGLMVTVDWQNFY-LNVKXUELSA-N
MW427.48 g/mol
LogP2.69
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 655737) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID655737
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C21H21N3O5S/c1-22-20(26)18-10-19(25)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,26)/b23-21-
InChIKeyVGGLMVTVDWQNFY-LNVKXUELSA-N
XLogP2.69
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 648556
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CID 649352
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CID 661505
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CID 2120573
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 655737) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is VGGLMVTVDWQNFY-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-22-20(26)18-10-19(25)24(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)23-14-4-6-15(27-2)7-5-14/h3-9,18H,10-12H2,1-2H3,(H,22,26)/b23-21-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 655737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).