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

C21H23N3O3S — CID 4548625

IUPAC2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13-5-6-16(11-14(13)2)23-21-24(3)19(25)12-18(28-21)20(26)22-15-7-9-17(27-4)10-8-15/h5-11,18H,12H2,1-4H3,(H,22,26)/b23-21-
InChIKeyUIWOEHAXWVNHMH-LNVKXUELSA-N
MW397.50 g/mol
LogP3.90
Rot. Bonds4

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

2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4548625) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4548625
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13-5-6-16(11-14(13)2)23-21-24(3)19(25)12-18(28-21)20(26)22-15-7-9-17(27-4)10-8-15/h5-11,18H,12H2,1-4H3,(H,22,26)/b23-21-
InChIKeyUIWOEHAXWVNHMH-LNVKXUELSA-N
XLogP3.90
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4548625) is 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is UIWOEHAXWVNHMH-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-5-6-16(11-14(13)2)23-21-24(3)19(25)12-18(28-21)20(26)22-15-7-9-17(27-4)10-8-15/h5-11,18H,12H2,1-4H3,(H,22,26)/b23-21-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4548625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).