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

C19H15Cl2N3O4S — CID 5096365

IUPAC2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15Cl2N3O4S/c1-24-17(25)8-16(18(26)22-10-2-4-12(20)13(21)6-10)29-19(24)23-11-3-5-14-15(7-11)28-9-27-14/h2-7,16H,8-9H2,1H3,(H,22,26)/b23-19+
InChIKeyGTOCJHANZPUVCU-FCDQGJHFSA-N
MW452.32 g/mol
LogP4.31
Rot. Bonds3

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

2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5096365) has the molecular formula C19H15Cl2N3O4S and a molecular weight of 452.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID5096365
Molecular FormulaC19H15Cl2N3O4S
Molecular Weight452.32 g/mol
Exact Mass451.02
IUPAC Name2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15Cl2N3O4S/c1-24-17(25)8-16(18(26)22-10-2-4-12(20)13(21)6-10)29-19(24)23-11-3-5-14-15(7-11)28-9-27-14/h2-7,16H,8-9H2,1H3,(H,22,26)/b23-19+
InChIKeyGTOCJHANZPUVCU-FCDQGJHFSA-N
XLogP4.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139964
2-(3-chloro-4-methylphenyl)imino-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3352123
(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-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4109125
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096368
(6S)-N-(3,4-dichlorophenyl)-3-methyl-2-methylimino-4-oxo-1,3-thiazinane-6-carboxamide
CID 7025832
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 7318148
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211
(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1039360
(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1038888

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 5096365) is 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CN1C(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is GTOCJHANZPUVCU-FCDQGJHFSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S/c1-24-17(25)8-16(18(26)22-10-2-4-12(20)13(21)6-10)29-19(24)23-11-3-5-14-15(7-11)28-9-27-14/h2-7,16H,8-9H2,1H3,(H,22,26)/b23-19+.
What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 452.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5096365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).