(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid

C13H11F3N2O3S — CID 700592

IUPAC(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
SMILESCN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3S/c1-18-10(19)6-9(11(20)21)22-12(18)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,9H,6H2,1H3,(H,20,21)/b17-12-/t9-/m0/s1
InChIKeyYFUCTAGBQAOWKN-XZCCHYJMSA-N
MW332.30 g/mol
LogP2.74
Rot. Bonds2

About (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid

(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid (PubChem CID 700592) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
PubChem CID700592
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
SMILESCN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3S/c1-18-10(19)6-9(11(20)21)22-12(18)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,9H,6H2,1H3,(H,20,21)/b17-12-/t9-/m0/s1
InChIKeyYFUCTAGBQAOWKN-XZCCHYJMSA-N
XLogP2.74
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.74
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-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3628379
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
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
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 2882990
(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 40842008
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
(6R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 767713
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3304027
3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4138876

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid (CID 700592) is (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid is CN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The InChIKey is YFUCTAGBQAOWKN-XZCCHYJMSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-18-10(19)6-9(11(20)21)22-12(18)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,9H,6H2,1H3,(H,20,21)/b17-12-/t9-/m0/s1.
What are the key properties of (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid has a molecular weight of 332.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 700592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).