4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C20H16ClN3O2S2 — CID 25216138

IUPAC4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H16ClN3O2S2/c1-24(2)28(25,26)18-9-5-15(6-10-18)19-13-27-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,1-2H3/b16-11-
InChIKeyGYSARIQATCAJMA-WJDWOHSUSA-N
MW429.95 g/mol
LogP4.78
Rot. Bonds5

About 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 25216138) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID25216138
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H16ClN3O2S2/c1-24(2)28(25,26)18-9-5-15(6-10-18)19-13-27-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,1-2H3/b16-11-
InChIKeyGYSARIQATCAJMA-WJDWOHSUSA-N
XLogP4.78
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2839828
4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate
CID 7121362
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110532801
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6249042
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 25216138) is 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2csc(/C(C#N)=C\c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GYSARIQATCAJMA-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-24(2)28(25,26)18-9-5-15(6-10-18)19-13-27-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,1-2H3/b16-11-.
What are the key properties of 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 429.95 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25216138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).