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

C20H19N3O5S — CID 3139939

IUPAC4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCOc1cccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)c1
InChIInChI=1S/C20H19N3O5S/c1-23-17(24)11-16(18(25)21-13-8-6-12(7-9-13)19(26)27)29-20(23)22-14-4-3-5-15(10-14)28-2/h3-10,16H,11H2,1-2H3,(H,21,25)(H,26,27)/b22-20-
InChIKeyFQQOHIAVKAHSBS-XDOYNYLZSA-N
MW413.46 g/mol
LogP2.98
Rot. Bonds5

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

4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3139939) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID3139939
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCOc1cccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)c1
InChIInChI=1S/C20H19N3O5S/c1-23-17(24)11-16(18(25)21-13-8-6-12(7-9-13)19(26)27)29-20(23)22-14-4-3-5-15(10-14)28-2/h3-10,16H,11H2,1-2H3,(H,21,25)(H,26,27)/b22-20-
InChIKeyFQQOHIAVKAHSBS-XDOYNYLZSA-N
XLogP2.98
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(6R)-N-(4-bromophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114350
N-(4-methoxyphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139917
N-(3-ethoxyphenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
(6R)-2-(3-fluorophenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114290
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
2-(3-chloro-4-methylphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3605053
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
(6S)-N-(4-fluorophenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114343
2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4109125
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3139939) is 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is COc1cccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)c1.
What is the InChIKey of 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is FQQOHIAVKAHSBS-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23-17(24)11-16(18(25)21-13-8-6-12(7-9-13)19(26)27)29-20(23)22-14-4-3-5-15(10-14)28-2/h3-10,16H,11H2,1-2H3,(H,21,25)(H,26,27)/b22-20-.
What are the key properties of 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3139939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).