3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C20H20FN3O3S — CID 3238791

IUPAC3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-9-7-13(21)8-10-14)28-20(24)23-15-5-4-6-16(11-15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-
InChIKeySWCSLSXPMMYSPH-ATJXCDBQSA-N
MW401.46 g/mol
LogP3.81
Rot. Bonds5

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

3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3238791) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3238791
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-9-7-13(21)8-10-14)28-20(24)23-15-5-4-6-16(11-15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-
InChIKeySWCSLSXPMMYSPH-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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3238791) is 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1.
What is the InChIKey of 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SWCSLSXPMMYSPH-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-9-7-13(21)8-10-14)28-20(24)23-15-5-4-6-16(11-15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-.
What are the key properties of 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-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 3-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3238791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).