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

C21H23N3O4S — CID 1114374

IUPAC(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-28-17-11-7-14(8-12-17)22-20(26)18-13-19(25)24(2)21(29-18)23-15-5-9-16(27-3)10-6-15/h5-12,18H,4,13H2,1-3H3,(H,22,26)/b23-21-/t18-/m0/s1
InChIKeySOTBQONRVKIDSB-NKWDDMGQSA-N
MW413.50 g/mol
LogP3.68
Rot. Bonds6

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

(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1114374) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1114374
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-28-17-11-7-14(8-12-17)22-20(26)18-13-19(25)24(2)21(29-18)23-15-5-9-16(27-3)10-6-15/h5-12,18H,4,13H2,1-3H3,(H,22,26)/b23-21-/t18-/m0/s1
InChIKeySOTBQONRVKIDSB-NKWDDMGQSA-N
XLogP3.68
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.68
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

N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539
N-(4-methoxyphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139917
2-(3,5-dichloro-4-hydroxyphenyl)imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4057517
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638157
3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4578096
N-(3-ethoxyphenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3762773
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
(6R)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114298
(6S)-2-(1,3-benzodioxol-5-ylimino)-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133398

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1114374) is (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1.
What is the InChIKey of (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SOTBQONRVKIDSB-NKWDDMGQSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-28-17-11-7-14(8-12-17)22-20(26)18-13-19(25)24(2)21(29-18)23-15-5-9-16(27-3)10-6-15/h5-12,18H,4,13H2,1-3H3,(H,22,26)/b23-21-/t18-/m0/s1.
What are the key properties of (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1114374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).