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

C20H19N3O5S — CID 4109125

IUPAC2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)c1
InChIInChI=1S/C20H19N3O5S/c1-23-18(24)10-17(19(25)21-12-4-3-5-14(8-12)26-2)29-20(23)22-13-6-7-15-16(9-13)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20+
InChIKeyIUBVKZQUHQOAJM-LSDHQDQOSA-N
MW413.46 g/mol
LogP3.01
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4109125) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4109125
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)c1
InChIInChI=1S/C20H19N3O5S/c1-23-18(24)10-17(19(25)21-12-4-3-5-14(8-12)26-2)29-20(23)22-13-6-7-15-16(9-13)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20+
InChIKeyIUBVKZQUHQOAJM-LSDHQDQOSA-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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Related Compounds

(6S)-2-(1,3-benzodioxol-5-ylimino)-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133398
2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3142219
(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133415
2-(3-chloro-4-methylphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3605053
N-(3-ethoxyphenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096365
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4155390
2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139964
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3139939
(6R)-N-(4-bromophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114350
(6R)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114298

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4109125) is 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is COc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is IUBVKZQUHQOAJM-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23-18(24)10-17(19(25)21-12-4-3-5-14(8-12)26-2)29-20(23)22-13-6-7-15-16(9-13)28-11-27-15/h3-9,17H,10-11H2,1-2H3,(H,21,25)/b22-20+.
What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-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 2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4109125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).