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

C26H22N2O4S — CID 11583413

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

trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid (PubChem CID 11583413) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 11583413
• Molecular Formula: C26H22N2O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.13
• IUPAC Name: trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid
• SMILES: COc1ccc2nc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CC[C@H]5C(=O)O)cc4)cc3)sc2c1
• InChI: InChI=1S/C26H22N2O4S/c1-32-19-10-13-22-23(14-19)33-26(28-22)27-18-8-6-16(7-9-18)15-2-4-17(5-3-15)24(29)20-11-12-21(20)25(30)31/h2-10,13-14,20-21H,11-12H2,1H3,(H,27,28)(H,30,31)/t20-,21-/m1/s1
• InChIKey: REBKFRZFRKXITQ-NHCUHLMSSA-N
• XLogP: 6.01
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid (CID 11583413) is trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid is COc1ccc2nc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CC[C@H]5C(=O)O)cc4)cc3)sc2c1.

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

The InChIKey is REBKFRZFRKXITQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-32-19-10-13-22-23(14-19)33-26(28-22)27-18-8-6-16(7-9-18)15-2-4-17(5-3-15)24(29)20-11-12-21(20)25(30)31/h2-10,13-14,20-21H,11-12H2,1H3,(H,27,28)(H,30,31)/t20-,21-/m1/s1.

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

trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 11583413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).