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

C24H23Cl2N3O3S2 — CID 20527150

IUPACN-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)n2C)cc1.Cl
InChIInChI=1S/C24H22ClN3O3S2.ClH/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;1H/b27-24-;
InChIKeyXTWMFRZBYHMENC-XLKZBTFOSA-N
MW536.51 g/mol
LogP5.55
Rot. Bonds7

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

N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride (PubChem CID 20527150) has the molecular formula C24H23Cl2N3O3S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride
PubChem CID20527150
Molecular FormulaC24H23Cl2N3O3S2
Molecular Weight536.51 g/mol
Exact Mass535.06
IUPAC NameN-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)n2C)cc1.Cl
InChIInChI=1S/C24H22ClN3O3S2.ClH/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;1H/b27-24-;
InChIKeyXTWMFRZBYHMENC-XLKZBTFOSA-N
XLogP5.55
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 55.55
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

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
4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 20527098

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;hydrochloride?
The IUPAC name of N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride (CID 20527150) is N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride is COc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)n2C)cc1.Cl.
What is the InChIKey of N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride?
The InChIKey is XTWMFRZBYHMENC-XLKZBTFOSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2.ClH/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;1H/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;hydrochloride?
N-benzyl-2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride has a molecular weight of 536.51 g/mol, XLogP of 5.55, 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;hydrochloride is sourced from PubChem (CID 20527150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).