ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate

C22H20F3N3O4S — CID 5203774

IUPACethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-3-32-20(31)13-7-9-15(10-8-13)26-19(30)17-12-18(29)28(2)21(33-17)27-16-6-4-5-14(11-16)22(23,24)25/h4-11,17H,3,12H2,1-2H3,(H,26,30)/b27-21-
InChIKeyQIACDZPCXPOYEA-MEFGMAGPSA-N
MW479.48 g/mol
LogP4.47
Rot. Bonds5

About ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 5203774) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID5203774
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Nameethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-3-32-20(31)13-7-9-15(10-8-13)26-19(30)17-12-18(29)28(2)21(33-17)27-16-6-4-5-14(11-16)22(23,24)25/h4-11,17H,3,12H2,1-2H3,(H,26,30)/b27-21-
InChIKeyQIACDZPCXPOYEA-MEFGMAGPSA-N
XLogP4.47
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4263876
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4122387
ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075516
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 40842008
methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4101553
ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4047939
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3899376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 5203774) is ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is QIACDZPCXPOYEA-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-3-32-20(31)13-7-9-15(10-8-13)26-19(30)17-12-18(29)28(2)21(33-17)27-16-6-4-5-14(11-16)22(23,24)25/h4-11,17H,3,12H2,1-2H3,(H,26,30)/b27-21-.
What are the key properties of ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 479.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 5203774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).