1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one

C21H22N4O5S3 — CID 58397429

About 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one

1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one (PubChem CID 58397429) has the molecular formula C21H22N4O5S3 and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

• Compound Name: 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one
• PubChem CID: 58397429
• Molecular Formula: C21H22N4O5S3
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.08
• IUPAC Name: 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one
• SMILES: Cn1c(Nc2nc3ccc(S(C)(=O)=O)cc3s2)nc2cc(C(=O)CCCS(C)(=O)=O)ccc21
• InChI: InChI=1S/C21H22N4O5S3/c1-25-17-9-6-13(18(26)5-4-10-32(2,27)28)11-16(17)22-20(25)24-21-23-15-8-7-14(33(3,29)30)12-19(15)31-21/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23,24)
• InChIKey: QECCVDSCVHKUSV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 128.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one?

The IUPAC name of 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one (CID 58397429) is 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one.

What is the SMILES notation for 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one?

The canonical SMILES for 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one is Cn1c(Nc2nc3ccc(S(C)(=O)=O)cc3s2)nc2cc(C(=O)CCCS(C)(=O)=O)ccc21.

What is the InChIKey of 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one?

The InChIKey is QECCVDSCVHKUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S3/c1-25-17-9-6-13(18(26)5-4-10-32(2,27)28)11-16(17)22-20(25)24-21-23-15-8-7-14(33(3,29)30)12-19(15)31-21/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23,24).

What are the key properties of 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one?

1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 506.63 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 58397429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).