3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide

C20H22N2O3S3 — CID 38629847

IUPAC3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(-c2nc(CSCc3cccc(S(=O)(=O)N(C)C)c3)cs2)cc1
InChIInChI=1S/C20H22N2O3S3/c1-22(2)28(23,24)19-6-4-5-15(11-19)12-26-13-17-14-27-20(21-17)16-7-9-18(25-3)10-8-16/h4-11,14H,12-13H2,1-3H3
InChIKeyIZOOXTHNPYYKCI-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.50
Rot. Bonds8

About 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide

3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 38629847) has the molecular formula C20H22N2O3S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID38629847
Molecular FormulaC20H22N2O3S3
Molecular Weight434.61 g/mol
Exact Mass434.08
IUPAC Name3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(-c2nc(CSCc3cccc(S(=O)(=O)N(C)C)c3)cs2)cc1
InChIInChI=1S/C20H22N2O3S3/c1-22(2)28(23,24)19-6-4-5-15(11-19)12-26-13-17-14-27-20(21-17)16-7-9-18(25-3)10-8-16/h4-11,14H,12-13H2,1-3H3
InChIKeyIZOOXTHNPYYKCI-UHFFFAOYSA-N
XLogP4.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55406152
4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile
CID 38629863
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961
N-(2,3-dichlorophenyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 46581033
N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
CID 17397873
N-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38629529
N-(cyclopropylmethyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 60541980
4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide
CID 78817551
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]naphthalene-2-sulfonamide
CID 16805893
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 55570324
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9255503

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 38629847) is 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(-c2nc(CSCc3cccc(S(=O)(=O)N(C)C)c3)cs2)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IZOOXTHNPYYKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S3/c1-22(2)28(23,24)19-6-4-5-15(11-19)12-26-13-17-14-27-20(21-17)16-7-9-18(25-3)10-8-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 434.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 38629847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).