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

C20H20FN3O3S — CID 3143753

IUPAC3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC
InChIInChI=1S/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-10-8-13(21)9-11-14)28-20(24)23-15-6-4-5-7-16(15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-
InChIKeySRJISTVTQYIXCE-ATJXCDBQSA-N
MW401.46 g/mol
LogP3.81
Rot. Bonds5

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

3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3143753) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3143753
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC
InChIInChI=1S/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-10-8-13(21)9-11-14)28-20(24)23-15-6-4-5-7-16(15)27-2/h4-11,17H,3,12H2,1-2H3,(H,22,26)/b23-20-
InChIKeySRJISTVTQYIXCE-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

(6S)-2-(2-methoxyphenyl)imino-3-methyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 1004412
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4229174
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 4228254
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3260568
(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1282163
(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128910
2-(4-bromophenyl)imino-3-ethyl-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140027

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3143753) is 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC.
What is the InChIKey of 3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SRJISTVTQYIXCE-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-24-18(25)12-17(19(26)22-14-10-8-13(21)9-11-14)28-20(24)23-15-6-4-5-7-16(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-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-ethyl-N-(4-fluorophenyl)-2-(2-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-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3143753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).