3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C24H20ClN3O2S — CID 4046882

IUPAC3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C24H20ClN3O2S/c25-18-11-13-20(14-12-18)26-23(30)21-15-22(29)28(16-17-7-3-1-4-8-17)24(31-21)27-19-9-5-2-6-10-19/h1-14,21H,15-16H2,(H,26,30)/b27-24-
InChIKeyGZMDMBUDQUVXMJ-PNHLSOANSA-N
MW449.96 g/mol
LogP5.50
Rot. Bonds5

About 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 4046882) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID4046882
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C24H20ClN3O2S/c25-18-11-13-20(14-12-18)26-23(30)21-15-22(29)28(16-17-7-3-1-4-8-17)24(31-21)27-19-9-5-2-6-10-19/h1-14,21H,15-16H2,(H,26,30)/b27-24-
InChIKeyGZMDMBUDQUVXMJ-PNHLSOANSA-N
XLogP5.50
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.50
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

4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614
3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 5189198
3-benzyl-N-(4-chlorophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5085797
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40849640
3-benzyl-2-(4-chlorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4255653
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574868
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4084312

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 4046882) is 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1.
What is the InChIKey of 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is GZMDMBUDQUVXMJ-PNHLSOANSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-18-11-13-20(14-12-18)26-23(30)21-15-22(29)28(16-17-7-3-1-4-8-17)24(31-21)27-19-9-5-2-6-10-19/h1-14,21H,15-16H2,(H,26,30)/b27-24-.
What are the key properties of 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).