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

C20H20FN3O3S — CID 3237094

IUPACN-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1
InChIInChI=1S/C20H20FN3O3S/c1-3-27-16-9-5-8-15(11-16)22-19(26)17-12-18(25)24(2)20(28-17)23-14-7-4-6-13(21)10-14/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-
InChIKeySSVFJKBFEZVCPG-ATJXCDBQSA-N
MW401.46 g/mol
LogP3.81
Rot. Bonds5

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

N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3237094) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3237094
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1
InChIInChI=1S/C20H20FN3O3S/c1-3-27-16-9-5-8-15(11-16)22-19(26)17-12-18(25)24(2)20(28-17)23-14-7-4-6-13(21)10-14/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-
InChIKeySSVFJKBFEZVCPG-ATJXCDBQSA-N
XLogP3.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3240095
N-(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-N-(3-methoxy-phenyl)-acetamide
CID 1431142
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
N-(2-fluorophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 644392
1-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
CID 2857989
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683
4-oxo-N-(4-propoxyphenyl)-3,4,7,8-tetrahydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-2-carboxamide
CID 2958466
(2Z)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998018
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998276
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
CID 3126858
(2Z)-N-(3-chlorophenyl)-2-[(3-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139928
(2Z)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139951

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3237094) is N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SSVFJKBFEZVCPG-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-27-16-9-5-8-15(11-16)22-19(26)17-12-18(25)24(2)20(28-17)23-14-7-4-6-13(21)10-14/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-.
What are the key properties of N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3237094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).