(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

C20H20IN3O2S — CID 1299584

IUPAC(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1
InChIInChI=1S/C20H20IN3O2S/c1-24-18(25)13-17(19(26)22-12-11-14-5-3-2-4-6-14)27-20(24)23-16-9-7-15(21)8-10-16/h2-10,17H,11-13H2,1H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeyBXKHQOWNVJUGHE-DVCONVQISA-N
MW493.37 g/mol
LogP3.60
Rot. Bonds5

About (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 1299584) has the molecular formula C20H20IN3O2S and a molecular weight of 493.37 g/mol. Its IUPAC name is (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
PubChem CID1299584
Molecular FormulaC20H20IN3O2S
Molecular Weight493.37 g/mol
Exact Mass493.03
IUPAC Name(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1
InChIInChI=1S/C20H20IN3O2S/c1-24-18(25)13-17(19(26)22-12-11-14-5-3-2-4-6-14)27-20(24)23-16-9-7-15(21)8-10-16/h2-10,17H,11-13H2,1H3,(H,22,26)/b23-20-/t17-/m0/s1
InChIKeyBXKHQOWNVJUGHE-DVCONVQISA-N
XLogP3.60
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[3-methyl-4-oxo-6-(2-phenylethylcarbamoyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 2936328
3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3628379
(6S)-N-(2-fluorophenyl)-2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114407
3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4128751
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 4277202
N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3282223
2-(3-chlorophenyl)imino-N-(4-iodophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4625413
3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4138876
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1131820

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 1299584) is (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1.
What is the InChIKey of (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is BXKHQOWNVJUGHE-DVCONVQISA-N. The full InChI is InChI=1S/C20H20IN3O2S/c1-24-18(25)13-17(19(26)22-12-11-14-5-3-2-4-6-14)27-20(24)23-16-9-7-15(21)8-10-16/h2-10,17H,11-13H2,1H3,(H,22,26)/b23-20-/t17-/m0/s1.
What are the key properties of (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 493.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1299584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).