4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide

C20H18N4O2S2 — CID 5215982

IUPAC4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1C
InChIInChI=1S/C20H18N4O2S2/c1-13-3-4-15(9-14(13)2)19-12-27-20(24-19)16(10-21)11-23-17-5-7-18(8-6-17)28(22,25)26/h3-9,11-12,23H,1-2H3,(H2,22,25,26)
InChIKeyFAAYPYHOXKGVTM-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.05
Rot. Bonds5

About 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide

4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide (PubChem CID 5215982) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
PubChem CID5215982
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1C
InChIInChI=1S/C20H18N4O2S2/c1-13-3-4-15(9-14(13)2)19-12-27-20(24-19)16(10-21)11-23-17-5-7-18(8-6-17)28(22,25)26/h3-9,11-12,23H,1-2H3,(H2,22,25,26)
InChIKeyFAAYPYHOXKGVTM-UHFFFAOYSA-N
XLogP4.05
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzenesulfonamide
CID 2253271
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3843288
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide (CID 5215982) is 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide is Cc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1C.
What is the InChIKey of 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
The InChIKey is FAAYPYHOXKGVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-13-3-4-15(9-14(13)2)19-12-27-20(24-19)16(10-21)11-23-17-5-7-18(8-6-17)28(22,25)26/h3-9,11-12,23H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide is sourced from PubChem (CID 5215982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).