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

C21H18F3N3O4S — CID 25322788

IUPACmethyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-27-17(28)11-16(18(29)25-14-8-6-12(7-9-14)19(30)31-2)32-20(27)26-15-5-3-4-13(10-15)21(22,23)24/h3-10,16H,11H2,1-2H3,(H,25,29)/b26-20-/t16-/m1/s1
InChIKeyNTZIYLUOAWIBOW-DEZIIBQTSA-N
MW465.45 g/mol
LogP4.08
Rot. Bonds4

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

methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 25322788) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID25322788
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Namemethyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-27-17(28)11-16(18(29)25-14-8-6-12(7-9-14)19(30)31-2)32-20(27)26-15-5-3-4-13(10-15)21(22,23)24/h3-10,16H,11H2,1-2H3,(H,25,29)/b26-20-/t16-/m1/s1
InChIKeyNTZIYLUOAWIBOW-DEZIIBQTSA-N
XLogP4.08
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4101553
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 40842008
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3139939
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 700592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 25322788) is methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1.
What is the InChIKey of methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is NTZIYLUOAWIBOW-DEZIIBQTSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-27-17(28)11-16(18(29)25-14-8-6-12(7-9-14)19(30)31-2)32-20(27)26-15-5-3-4-13(10-15)21(22,23)24/h3-10,16H,11H2,1-2H3,(H,25,29)/b26-20-/t16-/m1/s1.
What are the key properties of methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 465.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 25322788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).