N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide

C21H16BrN3O2S — CID 4047095

About N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 4047095) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 4047095
• Molecular Formula: C21H16BrN3O2S
• Molecular Weight: 454.35 g/mol
• Exact Mass: 453.01
• IUPAC Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1
• InChI: InChI=1S/C21H16BrN3O2S/c1-27-18-8-4-14(5-9-18)10-16(12-23)20(26)25-21-24-13-19(28-21)11-15-2-6-17(22)7-3-15/h2-10,13H,11H2,1H3,(H,24,25,26)
• InChIKey: DZXVOUVPNYWPLM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.35
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (CID 4047095) is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1.

What is the InChIKey of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is DZXVOUVPNYWPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-27-18-8-4-14(5-9-18)10-16(12-23)20(26)25-21-24-13-19(28-21)11-15-2-6-17(22)7-3-15/h2-10,13H,11H2,1H3,(H,24,25,26).

What are the key properties of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 454.35 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4047095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).