2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid

C26H23N3O5S2 — CID 23549288

About 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid

2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid (PubChem CID 23549288) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 23549288
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid
• SMILES: CS(=O)(=O)Nc1ccc2nc(Nc3ccc(-c4ccc(C(=O)C5CCC5C(=O)O)cc4)cc3)sc2c1
• InChI: InChI=1S/C26H23N3O5S2/c1-36(33,34)29-19-10-13-22-23(14-19)35-26(28-22)27-18-8-6-16(7-9-18)15-2-4-17(5-3-15)24(30)20-11-12-21(20)25(31)32/h2-10,13-14,20-21,29H,11-12H2,1H3,(H,27,28)(H,31,32)
• InChIKey: SHHUVVCPPKZVJB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid (CID 23549288) is 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid is CS(=O)(=O)Nc1ccc2nc(Nc3ccc(-c4ccc(C(=O)C5CCC5C(=O)O)cc4)cc3)sc2c1.

What is the InChIKey of 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid?

The InChIKey is SHHUVVCPPKZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-36(33,34)29-19-10-13-22-23(14-19)35-26(28-22)27-18-8-6-16(7-9-18)15-2-4-17(5-3-15)24(30)20-11-12-21(20)25(31)32/h2-10,13-14,20-21,29H,11-12H2,1H3,(H,27,28)(H,31,32).

What are the key properties of 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid?

2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid has a molecular weight of 521.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 23549288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).