1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid

C23H19FN4O4S — CID 46181283

About 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid

1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 46181283) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 46181283
• Molecular Formula: C23H19FN4O4S
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.11
• IUPAC Name: 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)CCCC1)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1
• InChI: InChI=1S/C23H19FN4O4S/c24-14-5-8-16-19(11-14)33-22(26-16)25-15-6-3-13(4-7-15)17-12-18(32-28-17)20(29)27-23(21(30)31)9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,25,26)(H,27,29)(H,30,31)
• InChIKey: LQJKJFZRNXKCIX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 46181283) is 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCC1)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1.

What is the InChIKey of 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?

The InChIKey is LQJKJFZRNXKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c24-14-5-8-16-19(11-14)33-22(26-16)25-15-6-3-13(4-7-15)17-12-18(32-28-17)20(29)27-23(21(30)31)9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,25,26)(H,27,29)(H,30,31).

What are the key properties of 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?

1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 46181283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).