(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H19ClFN3O2S — CID 41201331

IUPAC(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C20H19ClFN3O2S/c1-23-19(27)17-12-18(26)25(11-10-13-2-4-14(21)5-3-13)20(28-17)24-16-8-6-15(22)7-9-16/h2-9,17H,10-12H2,1H3,(H,23,27)/b24-20-/t17-/m1/s1
InChIKeyBNBUXUYMMAVGSJ-BJUXRVGASA-N
MW419.91 g/mol
LogP3.79
Rot. Bonds5

About (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 41201331) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID41201331
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C20H19ClFN3O2S/c1-23-19(27)17-12-18(26)25(11-10-13-2-4-14(21)5-3-13)20(28-17)24-16-8-6-15(22)7-9-16/h2-9,17H,10-12H2,1H3,(H,23,27)/b24-20-/t17-/m1/s1
InChIKeyBNBUXUYMMAVGSJ-BJUXRVGASA-N
XLogP3.79
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.79
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

(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3400044
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3447000
N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3503999
2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3269422
2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141815
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 4277202
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1131820
3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4128751
3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4183045

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 41201331) is (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1.
What is the InChIKey of (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is BNBUXUYMMAVGSJ-BJUXRVGASA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-23-19(27)17-12-18(26)25(11-10-13-2-4-14(21)5-3-13)20(28-17)24-16-8-6-15(22)7-9-16/h2-9,17H,10-12H2,1H3,(H,23,27)/b24-20-/t17-/m1/s1.
What are the key properties of (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 41201331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).