3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C20H17F4N3O2S — CID 3140640

IUPAC3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F4N3O2S/c1-2-27-17(28)11-16(18(29)25-14-8-6-13(21)7-9-14)30-19(27)26-15-5-3-4-12(10-15)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)/b26-19-
InChIKeySJTBBFFXPNZHJD-XHPQRKPJSA-N
MW439.43 g/mol
LogP4.82
Rot. Bonds4

About 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3140640) has the molecular formula C20H17F4N3O2S and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID3140640
Molecular FormulaC20H17F4N3O2S
Molecular Weight439.43 g/mol
Exact Mass439.10
IUPAC Name3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F4N3O2S/c1-2-27-17(28)11-16(18(29)25-14-8-6-13(21)7-9-14)30-19(27)26-15-5-3-4-12(10-15)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)/b26-19-
InChIKeySJTBBFFXPNZHJD-XHPQRKPJSA-N
XLogP4.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.82
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

3-benzyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5206652
3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3411040
(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-(3,4-dimethylphenyl)imino-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4229174
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4198735
3-ethyl-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5058795
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5083394

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3140640) is 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is SJTBBFFXPNZHJD-XHPQRKPJSA-N. The full InChI is InChI=1S/C20H17F4N3O2S/c1-2-27-17(28)11-16(18(29)25-14-8-6-13(21)7-9-14)30-19(27)26-15-5-3-4-12(10-15)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)/b26-19-.
What are the key properties of 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3140640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).