(2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid

C26H21F2N3O3S — CID 11554997

About (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11554997) has the molecular formula C26H21F2N3O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11554997
• Molecular Formula: C26H21F2N3O3S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C26H21F2N3O3S/c1-14-11-15(4-7-18(14)24(32)31-10-2-3-22(31)25(33)34)16-5-8-20(19(28)12-16)29-26-30-21-9-6-17(27)13-23(21)35-26/h4-9,11-13,22H,2-3,10H2,1H3,(H,29,30)(H,33,34)/t22-/m0/s1
• InChIKey: RMHAXSVEGGYZOY-QFIPXVFZSA-N
• XLogP: 5.98
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid (CID 11554997) is (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid is Cc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RMHAXSVEGGYZOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21F2N3O3S/c1-14-11-15(4-7-18(14)24(32)31-10-2-3-22(31)25(33)34)16-5-8-20(19(28)12-16)29-26-30-21-9-6-17(27)13-23(21)35-26/h4-9,11-13,22H,2-3,10H2,1H3,(H,29,30)(H,33,34)/t22-/m0/s1.

What are the key properties of (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11554997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).