(2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H24N2O3S — CID 88913543

About (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

(2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 88913543) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 88913543
• Molecular Formula: C27H24N2O3S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.15
• IUPAC Name: (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1cccc2sc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCCC5C(=O)O)cc4)cc3)nc12
• InChI: InChI=1S/C27H24N2O3S/c1-16-4-2-7-23-24(16)29-27(33-23)28-20-14-12-18(13-15-20)17-8-10-19(11-9-17)25(30)21-5-3-6-22(21)26(31)32/h2,4,7-15,21-22H,3,5-6H2,1H3,(H,28,29)(H,31,32)/t21-,22?/m1/s1
• InChIKey: QHIDAFDPLFSCAT-ZMFCMNQTSA-N
• XLogP: 6.70
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 88913543) is (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is Cc1cccc2sc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCCC5C(=O)O)cc4)cc3)nc12.

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

The InChIKey is QHIDAFDPLFSCAT-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-16-4-2-7-23-24(16)29-27(33-23)28-20-14-12-18(13-15-20)17-8-10-19(11-9-17)25(30)21-5-3-6-22(21)26(31)32/h2,4,7-15,21-22H,3,5-6H2,1H3,(H,28,29)(H,31,32)/t21-,22?/m1/s1.

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

(2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 88913543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).