N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H20BrN3O3S — CID 76879803

About N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 76879803) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 76879803
• Molecular Formula: C22H20BrN3O3S
• Molecular Weight: 486.39 g/mol
• Exact Mass: 485.04
• IUPAC Name: N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc(Br)cc1NC(=O)C=Cc1cccc(OCc2csc(C)n2)c1
• InChI: InChI=1S/C22H20BrN3O3S/c1-14(27)24-20-8-7-17(23)11-21(20)26-22(28)9-6-16-4-3-5-19(10-16)29-12-18-13-30-15(2)25-18/h3-11,13H,12H2,1-2H3,(H,24,27)(H,26,28)
• InChIKey: NOBFBGOWBUCYRX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 76879803) is N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CC(=O)Nc1ccc(Br)cc1NC(=O)C=Cc1cccc(OCc2csc(C)n2)c1.

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

The InChIKey is NOBFBGOWBUCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-14(27)24-20-8-7-17(23)11-21(20)26-22(28)9-6-16-4-3-5-19(10-16)29-12-18-13-30-15(2)25-18/h3-11,13H,12H2,1-2H3,(H,24,27)(H,26,28).

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

N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 486.39 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 76879803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).