dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate

C26H25N3O4S — CID 1416018

About dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1416018) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 1416018
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)c1
• InChI: InChI=1S/C26H25N3O4S/c1-16(2)11-17-5-7-18(8-6-17)23-15-34-24(29-23)20(13-27)14-28-22-12-19(25(30)32-3)9-10-21(22)26(31)33-4/h5-10,12,14-16,28H,11H2,1-4H3
• InChIKey: GILGUWBBLQEFKY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate (CID 1416018) is dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)c1.

What is the InChIKey of dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is GILGUWBBLQEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16(2)11-17-5-7-18(8-6-17)23-15-34-24(29-23)20(13-27)14-28-22-12-19(25(30)32-3)9-10-21(22)26(31)33-4/h5-10,12,14-16,28H,11H2,1-4H3.

What are the key properties of dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate?

dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1416018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).