3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C19H16Br2N2O4S — CID 5182049

About 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 5182049) has the molecular formula C19H16Br2N2O4S and a molecular weight of 528.22 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 5182049
• Molecular Formula: C19H16Br2N2O4S
• Molecular Weight: 528.22 g/mol
• Exact Mass: 525.92
• IUPAC Name: 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(OC)c2nc(NC(=O)C=Cc3cc(Br)cc(Br)c3OC)sc2c1
• InChI: InChI=1S/C19H16Br2N2O4S/c1-25-12-8-14(26-2)17-15(9-12)28-19(23-17)22-16(24)5-4-10-6-11(20)7-13(21)18(10)27-3/h4-9H,1-3H3,(H,22,23,24)
• InChIKey: NTKSNBQQQILSFA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.22
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 5182049) is 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is COc1cc(OC)c2nc(NC(=O)C=Cc3cc(Br)cc(Br)c3OC)sc2c1.

What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is NTKSNBQQQILSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O4S/c1-25-12-8-14(26-2)17-15(9-12)28-19(23-17)22-16(24)5-4-10-6-11(20)7-13(21)18(10)27-3/h4-9H,1-3H3,(H,22,23,24).

What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 528.22 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5182049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).