2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid

C24H22N4O3S — CID 46911624

About 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 46911624) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
• PubChem CID: 46911624
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CN(CC(=O)O)Cc4ccccn4)cc3)sc2c1
• InChI: InChI=1S/C24H22N4O3S/c1-16-5-10-20-21(12-16)32-24(27-20)17-6-8-18(9-7-17)26-22(29)14-28(15-23(30)31)13-19-4-2-3-11-25-19/h2-12H,13-15H2,1H3,(H,26,29)(H,30,31)
• InChIKey: UKRUIBIXQSZNSB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 46911624) is 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid is Cc1ccc2nc(-c3ccc(NC(=O)CN(CC(=O)O)Cc4ccccn4)cc3)sc2c1.

What is the InChIKey of 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?

The InChIKey is UKRUIBIXQSZNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-5-10-20-21(12-16)32-24(27-20)17-6-8-18(9-7-17)26-22(29)14-28(15-23(30)31)13-19-4-2-3-11-25-19/h2-12H,13-15H2,1H3,(H,26,29)(H,30,31).

What are the key properties of 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?

2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 446.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 46911624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).