3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C21H21N3O4S — CID 3739882

IUPAC3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCc1ccc(/N=C2\SC(C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1C
InChIInChI=1S/C21H21N3O4S/c1-12-7-8-16(9-13(12)2)23-21-24(3)18(25)11-17(29-21)19(26)22-15-6-4-5-14(10-15)20(27)28/h4-10,17H,11H2,1-3H3,(H,22,26)(H,27,28)/b23-21-
InChIKeyFIANHFIJIWCTLN-LNVKXUELSA-N
MW411.48 g/mol
LogP3.59
Rot. Bonds4

About 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3739882) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID3739882
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCc1ccc(/N=C2\SC(C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1C
InChIInChI=1S/C21H21N3O4S/c1-12-7-8-16(9-13(12)2)23-21-24(3)18(25)11-17(29-21)19(26)22-15-6-4-5-14(10-15)20(27)28/h4-10,17H,11H2,1-3H3,(H,22,26)(H,27,28)/b23-21-
InChIKeyFIANHFIJIWCTLN-LNVKXUELSA-N
XLogP3.59
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114323
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043
ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4263876
2-(3-chloro-4-methylphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3605053
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
2-(3-chloro-4-methylphenyl)imino-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3352123
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3762773
(6S)-2-(3-chloro-4-methylphenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1421266
(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)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3142219
ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4047939

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3739882) is 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is Cc1ccc(/N=C2\SC(C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is FIANHFIJIWCTLN-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-7-8-16(9-13(12)2)23-21-24(3)18(25)11-17(29-21)19(26)22-15-6-4-5-14(10-15)20(27)28/h4-10,17H,11H2,1-3H3,(H,22,26)(H,27,28)/b23-21-.
What are the key properties of 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3739882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).