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

C20H19N3O5S — CID 2882683

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1
InChIInChI=1S/C20H19N3O5S/c1-23-18(24)10-17(29-20(23)22-12-3-6-14(26-2)7-4-12)19(25)21-13-5-8-15-16(9-13)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20-
InChIKeyXVRHLVRBGIFJOU-XDOYNYLZSA-N
MW413.46 g/mol
LogP3.01
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 2882683) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID2882683
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1
InChIInChI=1S/C20H19N3O5S/c1-23-18(24)10-17(29-20(23)22-12-3-6-14(26-2)7-4-12)19(25)21-13-5-8-15-16(9-13)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20-
InChIKeyXVRHLVRBGIFJOU-XDOYNYLZSA-N
XLogP3.01
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 2882683) is N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is XVRHLVRBGIFJOU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23-18(24)10-17(29-20(23)22-12-3-6-14(26-2)7-4-12)19(25)21-13-5-8-15-16(9-13)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 2882683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).