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

C17H16ClN3O3S2 — CID 20527100

IUPAC2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc1
InChIInChI=1S/C17H16ClN3O3S2/c1-21-15(11-3-8-14(18)16(9-11)26(19,22)23)10-25-17(21)20-12-4-6-13(24-2)7-5-12/h3-10H,1-2H3,(H2,19,22,23)/b20-17-
InChIKeyIUNGNJPMTJEDCH-JZJYNLBNSA-N
MW409.92 g/mol
LogP3.30
Rot. Bonds4

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

2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527100) has the molecular formula C17H16ClN3O3S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527100
Molecular FormulaC17H16ClN3O3S2
Molecular Weight409.92 g/mol
Exact Mass409.03
IUPAC Name2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc1
InChIInChI=1S/C17H16ClN3O3S2/c1-21-15(11-3-8-14(18)16(9-11)26(19,22)23)10-25-17(21)20-12-4-6-13(24-2)7-5-12/h3-10H,1-2H3,(H2,19,22,23)/b20-17-
InChIKeyIUNGNJPMTJEDCH-JZJYNLBNSA-N
XLogP3.30
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.30
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-[3-(4-chlorophenyl)propyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
CID 20815432
4-{2-[(2Z)-4-(5-Chlorothiophen-2-YL)-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-3-YL]ethyl}benzene-1-sulfonamide
CID 3512887
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
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
3-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 20476835
3-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 20476836

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527100) is 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is COc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(N)(=O)=O)c3)n2C)cc1.
What is the InChIKey of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is IUNGNJPMTJEDCH-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H16ClN3O3S2/c1-21-15(11-3-8-14(18)16(9-11)26(19,22)23)10-25-17(21)20-12-4-6-13(24-2)7-5-12/h3-10H,1-2H3,(H2,19,22,23)/b20-17-.
What are the key properties of 2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide?
2-chloro-5-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 409.92 g/mol, XLogP of 3.30, 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-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).