(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid

C19H15F3N2O4S — CID 1255320

IUPAC(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C19H15F3N2O4S/c20-19(21,22)28-14-8-6-13(7-9-14)23-18-24(11-12-4-2-1-3-5-12)16(25)10-15(29-18)17(26)27/h1-9,15H,10-11H2,(H,26,27)/b23-18-/t15-/m1/s1
InChIKeyWNDPOWHXYVZJNT-VKWHMPGMSA-N
MW424.40 g/mol
LogP4.19
Rot. Bonds5

About (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid

(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid (PubChem CID 1255320) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
PubChem CID1255320
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C19H15F3N2O4S/c20-19(21,22)28-14-8-6-13(7-9-14)23-18-24(11-12-4-2-1-3-5-12)16(25)10-15(29-18)17(26)27/h1-9,15H,10-11H2,(H,26,27)/b23-18-/t15-/m1/s1
InChIKeyWNDPOWHXYVZJNT-VKWHMPGMSA-N
XLogP4.19
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-benzyl-2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 1239656
2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid
CID 5113793
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 1420084
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
(6S)-3-benzyl-N-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025917
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 42588424
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 40884637
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 3968297
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024

Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid (CID 1255320) is (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid is O=C(O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1.
What is the InChIKey of (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
The InChIKey is WNDPOWHXYVZJNT-VKWHMPGMSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c20-19(21,22)28-14-8-6-13(7-9-14)23-18-24(11-12-4-2-1-3-5-12)16(25)10-15(29-18)17(26)27/h1-9,15H,10-11H2,(H,26,27)/b23-18-/t15-/m1/s1.
What are the key properties of (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid?
(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid has a molecular weight of 424.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 1255320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).