N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide

C24H22ClN3O3S2 — CID 20527151

IUPACN-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)n2C)cc1
InChIInChI=1S/C24H22ClN3O3S2/c1-28-22(16-32-24(28)27-19-9-11-20(31-2)12-10-19)18-8-13-21(25)23(14-18)33(29,30)26-15-17-6-4-3-5-7-17/h3-14,16,26H,15H2,1-2H3/b27-24-
InChIKeyXOPSTUIFKCACFB-PNHLSOANSA-N
MW500.05 g/mol
LogP5.13
Rot. Bonds7

About N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide

N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527151) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527151
Molecular FormulaC24H22ClN3O3S2
Molecular Weight500.05 g/mol
Exact Mass499.08
IUPAC NameN-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)n2C)cc1
InChIInChI=1S/C24H22ClN3O3S2/c1-28-22(16-32-24(28)27-19-9-11-20(31-2)12-10-19)18-8-13-21(25)23(14-18)33(29,30)26-15-17-6-4-3-5-7-17/h3-14,16,26H,15H2,1-2H3/b27-24-
InChIKeyXOPSTUIFKCACFB-PNHLSOANSA-N
XLogP5.13
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-imine
CID 45135421
1-{[4-(2,4-Dichlorophenyl)-3-benzyl(1,3-thiazolin-2-ylidene)]azamethyl}-4-meth oxybenzene
CID 3404671
N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 126477421
4-(4-Chloro-3-dimethylsulfamoylphenyl)-2-(4-hydroxyphenylimino)-3-methyl-4-thiazoline
CID 13091806
4-(4-Chloro-3-dimethylsulfamoylphenyl)-2-(4-hydroxyphenylimino)-3-methyl-4-thiazoline hydrobromide
CID 13091807
4-(4-Chloro-3-methylsulfamoylphenyl)-2-(4-hydroxyphenylimino)-3-methyl-4-thiazoline
CID 13091809
2-Chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
CID 13091811
4-(4-Chloro-3-dimethylsulfamoylphenyl)-2-(4-propionyloxyphenylimino)-3-methyl-4-thiazoline
CID 20476830
4-(4-Chloro-3-dimethylsulfamoylphenyl)-2-(4-acetoxyphenylimino)-3-methyl-4-thiazoline
CID 20476832
4-(4-Chloro-3-methylsulfamoylphenyl)-2-(4-hydroxyphenylimino)-3-methyl-4-thiazoline hydrochloride
CID 20476842
2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 20476843
4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 20527097

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527151) is N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is COc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)n2C)cc1.
What is the InChIKey of N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is XOPSTUIFKCACFB-PNHLSOANSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-28-22(16-32-24(28)27-19-9-11-20(31-2)12-10-19)18-8-13-21(25)23(14-18)33(29,30)26-15-17-6-4-3-5-7-17/h3-14,16,26H,15H2,1-2H3/b27-24-.
What are the key properties of N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 500.05 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).