1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

C22H22N4O3S — CID 59456858

About 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59456858) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 59456858
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1ccc2sc(N3CCN(c4ccc(CN5CC(C(=O)O)C5)cc4)C3=O)nc2c1
• InChI: InChI=1S/C22H22N4O3S/c1-14-2-7-19-18(10-14)23-21(30-19)26-9-8-25(22(26)29)17-5-3-15(4-6-17)11-24-12-16(13-24)20(27)28/h2-7,10,16H,8-9,11-13H2,1H3,(H,27,28)
• InChIKey: MYGODPMUHDGSIK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 59456858) is 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc2sc(N3CCN(c4ccc(CN5CC(C(=O)O)C5)cc4)C3=O)nc2c1.

What is the InChIKey of 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is MYGODPMUHDGSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-2-7-19-18(10-14)23-21(30-19)26-9-8-25(22(26)29)17-5-3-15(4-6-17)11-24-12-16(13-24)20(27)28/h2-7,10,16H,8-9,11-13H2,1H3,(H,27,28).

What are the key properties of 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59456858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).