N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H20ClN3O2S — CID 3834706

IUPACN-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2\SC(C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C
InChIInChI=1S/C20H20ClN3O2S/c1-12-7-8-16(9-13(12)2)23-20-24(3)18(25)11-17(27-20)19(26)22-15-6-4-5-14(21)10-15/h4-10,17H,11H2,1-3H3,(H,22,26)/b23-20-
InChIKeyWQMUNXGSFZVVJJ-ATJXCDBQSA-N
MW401.92 g/mol
LogP4.55
Rot. Bonds3

About N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3834706) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3834706
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(/N=C2\SC(C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C
InChIInChI=1S/C20H20ClN3O2S/c1-12-7-8-16(9-13(12)2)23-20-24(3)18(25)11-17(27-20)19(26)22-15-6-4-5-14(21)10-15/h4-10,17H,11H2,1-3H3,(H,22,26)/b23-20-
InChIKeyWQMUNXGSFZVVJJ-ATJXCDBQSA-N
XLogP4.55
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3834706) is N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is Cc1ccc(/N=C2\SC(C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C.
What is the InChIKey of N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is WQMUNXGSFZVVJJ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-12-7-8-16(9-13(12)2)23-20-24(3)18(25)11-17(27-20)19(26)22-15-6-4-5-14(21)10-15/h4-10,17H,11H2,1-3H3,(H,22,26)/b23-20-.
What are the key properties of N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3834706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).