propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate

C22H18BrN3O2S — CID 27532541

About propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate

propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate (PubChem CID 27532541) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
• PubChem CID: 27532541
• Molecular Formula: C22H18BrN3O2S
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.03
• IUPAC Name: propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
• SMILES: CC(C)OC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1
• InChI: InChI=1S/C22H18BrN3O2S/c1-14(2)28-22(27)15-6-8-19(9-7-15)25-12-17(11-24)21-26-20(13-29-21)16-4-3-5-18(23)10-16/h3-10,12-14,25H,1-2H3/b17-12+
• InChIKey: SVUACCXEAHHHBD-SFQUDFHCSA-N
• XLogP: 6.11
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate?

The IUPAC name of propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate (CID 27532541) is propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate.

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

The canonical SMILES for propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate is CC(C)OC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)cc1.

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

The InChIKey is SVUACCXEAHHHBD-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14(2)28-22(27)15-6-8-19(9-7-15)25-12-17(11-24)21-26-20(13-29-21)16-4-3-5-18(23)10-16/h3-10,12-14,25H,1-2H3/b17-12+.

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

propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate has a molecular weight of 468.38 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate is sourced from PubChem (CID 27532541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).