4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

C27H21N5O2S2 — CID 3858353

IUPAC4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H21N5O2S2/c1-31(2)36(33,34)23-14-12-19(13-15-23)26-21(18-32(30-26)22-8-4-3-5-9-22)16-20(17-28)27-29-24-10-6-7-11-25(24)35-27/h3-16,18H,1-2H3
InChIKeyOQSYOQRGVANCEV-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.46
Rot. Bonds6

About 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3858353) has the molecular formula C27H21N5O2S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID3858353
Molecular FormulaC27H21N5O2S2
Molecular Weight511.63 g/mol
Exact Mass511.11
IUPAC Name4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H21N5O2S2/c1-31(2)36(33,34)23-14-12-19(13-15-23)26-21(18-32(30-26)22-8-4-3-5-9-22)16-20(17-28)27-29-24-10-6-7-11-25(24)35-27/h3-16,18H,1-2H3
InChIKeyOQSYOQRGVANCEV-UHFFFAOYSA-N
XLogP5.46
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6038453
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807097
3-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 18806623
3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 5261220
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6006009
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6309249
ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700964
2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4699865
(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 6056244
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2000944
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912313

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 3858353) is 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is OQSYOQRGVANCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S2/c1-31(2)36(33,34)23-14-12-19(13-15-23)26-21(18-32(30-26)22-8-4-3-5-9-22)16-20(17-28)27-29-24-10-6-7-11-25(24)35-27/h3-16,18H,1-2H3.
What are the key properties of 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 511.63 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3858353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).