3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid

C20H18BrNO4S — CID 4812891

About 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid (PubChem CID 4812891) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
• PubChem CID: 4812891
• Molecular Formula: C20H18BrNO4S
• Molecular Weight: 448.34 g/mol
• Exact Mass: 447.01
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
• SMILES: CCOc1c(Br)cc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1OC
• InChI: InChI=1S/C20H18BrNO4S/c1-3-26-19-14(21)9-12(10-16(19)25-2)8-13(11-18(23)24)20-22-15-6-4-5-7-17(15)27-20/h4-10H,3,11H2,1-2H3,(H,23,24)
• InChIKey: RJVLGOMIKGMSGG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.34
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid (CID 4812891) is 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid is CCOc1c(Br)cc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1OC.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid?

The InChIKey is RJVLGOMIKGMSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-3-26-19-14(21)9-12(10-16(19)25-2)8-13(11-18(23)24)20-22-15-6-4-5-7-17(15)27-20/h4-10H,3,11H2,1-2H3,(H,23,24).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid?

3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid has a molecular weight of 448.34 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 4812891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).