2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

C25H21Cl2N3O2S — CID 46497506

IUPAC2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccccc1)C1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)cc(Cl)c2)S1
InChIInChI=1S/C25H21Cl2N3O2S/c26-18-13-19(27)15-21(14-18)29-25-30(12-11-17-7-3-1-4-8-17)23(31)16-22(33-25)24(32)28-20-9-5-2-6-10-20/h1-10,13-15,22H,11-12,16H2,(H,28,32)/b29-25-
InChIKeyIELILCZZIBRGPU-GNVQSUKOSA-N
MW498.44 g/mol
LogP6.20
Rot. Bonds6

About 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 46497506) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
PubChem CID46497506
Molecular FormulaC25H21Cl2N3O2S
Molecular Weight498.44 g/mol
Exact Mass497.07
IUPAC Name2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccccc1)C1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)cc(Cl)c2)S1
InChIInChI=1S/C25H21Cl2N3O2S/c26-18-13-19(27)15-21(14-18)29-25-30(12-11-17-7-3-1-4-8-17)23(31)16-22(33-25)24(32)28-20-9-5-2-6-10-20/h1-10,13-15,22H,11-12,16H2,(H,28,32)/b29-25-
InChIKeyIELILCZZIBRGPU-GNVQSUKOSA-N
XLogP6.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.20
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

N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3503999
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4548001
2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4114672
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3635145
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
3-benzyl-N-(4-chlorophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5085797
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41244452
(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847626

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 46497506) is 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is O=C(Nc1ccccc1)C1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)cc(Cl)c2)S1.
What is the InChIKey of 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is IELILCZZIBRGPU-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c26-18-13-19(27)15-21(14-18)29-25-30(12-11-17-7-3-1-4-8-17)23(31)16-22(33-25)24(32)28-20-9-5-2-6-10-20/h1-10,13-15,22H,11-12,16H2,(H,28,32)/b29-25-.
What are the key properties of 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 498.44 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 46497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).