dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate

C22H16BrN3O4S — CID 1393138

About dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1393138) has the molecular formula C22H16BrN3O4S and a molecular weight of 498.36 g/mol. Its IUPAC name is dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 1393138
• Molecular Formula: C22H16BrN3O4S
• Molecular Weight: 498.36 g/mol
• Exact Mass: 497.00
• IUPAC Name: dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1
• InChI: InChI=1S/C22H16BrN3O4S/c1-29-21(27)14-6-7-17(22(28)30-2)18(9-14)25-11-15(10-24)20-26-19(12-31-20)13-4-3-5-16(23)8-13/h3-9,11-12,25H,1-2H3/b15-11+
• InChIKey: UUESWGUPQBGEHC-RVDMUPIBSA-N
• XLogP: 5.12
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.36
LogP ≤ 5	5.12
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-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate (CID 1393138) is dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1.

What is the InChIKey of dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is UUESWGUPQBGEHC-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H16BrN3O4S/c1-29-21(27)14-6-7-17(22(28)30-2)18(9-14)25-11-15(10-24)20-26-19(12-31-20)13-4-3-5-16(23)8-13/h3-9,11-12,25H,1-2H3/b15-11+.

What are the key properties of dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate?

dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 498.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1393138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).