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

C20H20FN3O3S — CID 3139993

IUPAC2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)cc1
InChIInChI=1S/C20H20FN3O3S/c1-3-27-14-10-8-13(9-11-14)22-20-24(2)18(25)12-17(28-20)19(26)23-16-7-5-4-6-15(16)21/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b22-20-
InChIKeyCFKYTRBNJIBNLP-XDOYNYLZSA-N
MW401.46 g/mol
LogP3.81
Rot. Bonds5

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

2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3139993) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3139993
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)cc1
InChIInChI=1S/C20H20FN3O3S/c1-3-27-14-10-8-13(9-11-14)22-20-24(2)18(25)12-17(28-20)19(26)23-16-7-5-4-6-15(16)21/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b22-20-
InChIKeyCFKYTRBNJIBNLP-XDOYNYLZSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3139993) is 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is CFKYTRBNJIBNLP-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-27-14-10-8-13(9-11-14)22-20-24(2)18(25)12-17(28-20)19(26)23-16-7-5-4-6-15(16)21/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b22-20-.
What are the key properties of 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-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 2-(4-ethoxyphenyl)imino-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3139993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).