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

C21H22FN3O2S — CID 4229174

IUPAC2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C21H22FN3O2S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(22)7-10-16)28-21(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)/b24-21-
InChIKeyQYIOXNIZVQEGLC-FLFQWRMESA-N
MW399.49 g/mol
LogP4.42
Rot. Bonds4

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

2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4229174) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4229174
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C21H22FN3O2S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(22)7-10-16)28-21(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)/b24-21-
InChIKeyQYIOXNIZVQEGLC-FLFQWRMESA-N
XLogP4.42
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4161927
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
(6S)-N-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128911
(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1282163
N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5140673
(6R)-N-(4-bromophenyl)-3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1128910
3-ethyl-N-(4-fluorophenyl)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3143753
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1038888
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 4229174) is 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is QYIOXNIZVQEGLC-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(22)7-10-16)28-21(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)/b24-21-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4229174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).