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

C20H18N4O4S2 — CID 3326450

IUPAC4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C20H18N4O4S2/c1-27-18-8-3-13(9-19(18)28-2)17-12-29-20(24-17)14(10-21)11-23-15-4-6-16(7-5-15)30(22,25)26/h3-9,11-12,23H,1-2H3,(H2,22,25,26)
InChIKeySCDBPIOWDVWELI-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.45
Rot. Bonds7

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

4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide (PubChem CID 3326450) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
PubChem CID3326450
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C20H18N4O4S2/c1-27-18-8-3-13(9-19(18)28-2)17-12-29-20(24-17)14(10-21)11-23-15-4-6-16(7-5-15)30(22,25)26/h3-9,11-12,23H,1-2H3,(H2,22,25,26)
InChIKeySCDBPIOWDVWELI-UHFFFAOYSA-N
XLogP3.45
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide (CID 3326450) is 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide is COc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1OC.
What is the InChIKey of 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
The InChIKey is SCDBPIOWDVWELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-27-18-8-3-13(9-19(18)28-2)17-12-29-20(24-17)14(10-21)11-23-15-4-6-16(7-5-15)30(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-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide?
4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide has a molecular weight of 442.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide is sourced from PubChem (CID 3326450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).