(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H20ClN3O3S — CID 1131830

IUPAC(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C20H20ClN3O3S/c1-22-19(26)17-11-18(25)24(12-13-3-5-14(21)6-4-13)20(28-17)23-15-7-9-16(27-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeySWVAKRDTQKUKTK-DVCONVQISA-N
MW417.92 g/mol
LogP3.62
Rot. Bonds5

About (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1131830) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1131830
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C20H20ClN3O3S/c1-22-19(26)17-11-18(25)24(12-13-3-5-14(21)6-4-13)20(28-17)23-15-7-9-16(27-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeySWVAKRDTQKUKTK-DVCONVQISA-N
XLogP3.62
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.62
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

(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3141811
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141383
N-(3,5-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4677575
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
(6S)-N-ethyl-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131844
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1131820
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
(6S)-3-benzyl-N-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025917
(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1131830) is (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SWVAKRDTQKUKTK-DVCONVQISA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-22-19(26)17-11-18(25)24(12-13-3-5-14(21)6-4-13)20(28-17)23-15-7-9-16(27-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,22,26)/b23-20-/t17-/m0/s1.
What are the key properties of (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1131830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).