(2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H21ClN2O3S — CID 88913488

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

(2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 88913488) has the molecular formula C26H21ClN2O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is (2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 88913488
• Molecular Formula: C26H21ClN2O3S
• Molecular Weight: 476.99 g/mol
• Exact Mass: 476.10
• IUPAC Name: (2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)C1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)cc1
• InChI: InChI=1S/C26H21ClN2O3S/c27-18-10-13-22-23(14-18)33-26(29-22)28-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(30)20-2-1-3-21(20)25(31)32/h4-14,20-21H,1-3H2,(H,28,29)(H,31,32)/t20-,21?/m1/s1
• InChIKey: GYLLHXIFEFZIBX-VQCQRNETSA-N
• XLogP: 7.04
• 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	476.99
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 88913488) is (2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for (2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)cc1.

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

The InChIKey is GYLLHXIFEFZIBX-VQCQRNETSA-N. The full InChI is InChI=1S/C26H21ClN2O3S/c27-18-10-13-22-23(14-18)33-26(29-22)28-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(30)20-2-1-3-21(20)25(31)32/h4-14,20-21H,1-3H2,(H,28,29)(H,31,32)/t20-,21?/m1/s1.

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

(2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 476.99 g/mol, XLogP of 7.04, 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-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 88913488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).