N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide

C25H22BrN3O2S — CID 4548001

IUPACN-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C25H22BrN3O2S/c26-19-10-7-13-21(16-19)27-24(31)22-17-23(30)29(15-14-18-8-3-1-4-9-18)25(32-22)28-20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2,(H,27,31)/b28-25-
InChIKeyUYXLTPDHBAXJAB-FVDSYPCUSA-N
MW508.44 g/mol
LogP5.65
Rot. Bonds6

About N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide

N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 4548001) has the molecular formula C25H22BrN3O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID4548001
Molecular FormulaC25H22BrN3O2S
Molecular Weight508.44 g/mol
Exact Mass507.06
IUPAC NameN-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C25H22BrN3O2S/c26-19-10-7-13-21(16-19)27-24(31)22-17-23(30)29(15-14-18-8-3-1-4-9-18)25(32-22)28-20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2,(H,27,31)/b28-25-
InChIKeyUYXLTPDHBAXJAB-FVDSYPCUSA-N
XLogP5.65
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromophenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4105326
N-(3-bromophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3564436
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
(6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40851132
2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 46497506
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
(6S)-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847626
N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4260129
N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3635145
3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4183045
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 6550170

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 4548001) is N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide is O=C(Nc1cccc(Br)c1)C1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1.
What is the InChIKey of N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is UYXLTPDHBAXJAB-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H22BrN3O2S/c26-19-10-7-13-21(16-19)27-24(31)22-17-23(30)29(15-14-18-8-3-1-4-9-18)25(32-22)28-20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2,(H,27,31)/b28-25-.
What are the key properties of N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide?
N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 508.44 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4548001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).