4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid

C21H14F2N2O3S — CID 59385247

About 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid

4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid (PubChem CID 59385247) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid
• PubChem CID: 59385247
• Molecular Formula: C21H14F2N2O3S
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.07
• IUPAC Name: 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid
• SMILES: COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)O
• InChI: InChI=1S/C21H14F2N2O3S/c1-28-18-9-12(2-5-14(18)20(26)27)11-3-6-16(15(23)8-11)24-21-25-17-7-4-13(22)10-19(17)29-21/h2-10H,1H3,(H,24,25)(H,26,27)
• InChIKey: JLZNVOXKBHPMGL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid (CID 59385247) is 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)O.

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

The InChIKey is JLZNVOXKBHPMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c1-28-18-9-12(2-5-14(18)20(26)27)11-3-6-16(15(23)8-11)24-21-25-17-7-4-13(22)10-19(17)29-21/h2-10H,1H3,(H,24,25)(H,26,27).

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

4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid has a molecular weight of 412.42 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 59385247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).