4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid

C24H21BrN2O3S — CID 138606997

About 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid

4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 138606997) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
• PubChem CID: 138606997
• Molecular Formula: C24H21BrN2O3S
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.05
• IUPAC Name: 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
• SMILES: COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cc(Br)ccc3s2)cc1
• InChI: InChI=1S/C24H21BrN2O3S/c1-30-20-9-4-16(5-10-20)12-13-27(15-17-2-6-18(7-3-17)23(28)29)24-26-21-14-19(25)8-11-22(21)31-24/h2-11,14H,12-13,15H2,1H3,(H,28,29)
• InChIKey: KMDYEABQOPZDNU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid (CID 138606997) is 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cc(Br)ccc3s2)cc1.

What is the InChIKey of 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?

The InChIKey is KMDYEABQOPZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-30-20-9-4-16(5-10-20)12-13-27(15-17-2-6-18(7-3-17)23(28)29)24-26-21-14-19(25)8-11-22(21)31-24/h2-11,14H,12-13,15H2,1H3,(H,28,29).

What are the key properties of 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?

4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 497.41 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 138606997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).