2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C18H18ClN3O3S2 — CID 13091806

IUPAC2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S2/c1-21(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(22(16)3)20-13-5-7-14(23)8-6-13/h4-11,23H,1-3H3/b20-18-
InChIKeyYSHZVZRQGGPMJJ-ZZEZOPTASA-N
MW423.95 g/mol
LogP3.60
Rot. Bonds4

About 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 13091806) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID13091806
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S2/c1-21(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(22(16)3)20-13-5-7-14(23)8-6-13/h4-11,23H,1-3H3/b20-18-
InChIKeyYSHZVZRQGGPMJJ-ZZEZOPTASA-N
XLogP3.60
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.60
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

4-[[4-(4-Chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]phenol
CID 828854
2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 20527331
2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 20527332
2-Chloro-5-[2-(4-fluorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]benzenesulfonyl chloride
CID 53831505
2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 13091804
4-(4-Chloro-3-dimethylsulfamoylphenyl)-2-(4-hydroxyphenylimino)-3-methyl-thiazolidin-4-ol hydrobromide
CID 13091805
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
3-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,5-trimethylbenzenesulfonamide
CID 20476833

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 13091806) is 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YSHZVZRQGGPMJJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-21(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(22(16)3)20-13-5-7-14(23)8-6-13/h4-11,23H,1-3H3/b20-18-.
What are the key properties of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 423.95 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 13091806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).