3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H21BrN2O3S — CID 3682793

About 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3682793) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3682793
• Molecular Formula: C22H21BrN2O3S
• Molecular Weight: 473.39 g/mol
• Exact Mass: 472.05
• IUPAC Name: 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc(Br)c1OC
• InChI: InChI=1S/C22H21BrN2O3S/c1-13-5-8-16(9-6-13)20-14(2)29-22(25-20)24-19(26)10-7-15-11-17(23)21(28-4)18(12-15)27-3/h5-12H,1-4H3,(H,24,25,26)
• InChIKey: RYJQOMRWVRDXID-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.39
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
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 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3682793) is 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc(Br)c1OC.

What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is RYJQOMRWVRDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-13-5-8-16(9-6-13)20-14(2)29-22(25-20)24-19(26)10-7-15-11-17(23)21(28-4)18(12-15)27-3/h5-12H,1-4H3,(H,24,25,26).

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

3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 473.39 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3682793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).