4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid

C22H17FN2O2S — CID 143219321

About 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid

4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 143219321) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid
• PubChem CID: 143219321
• Molecular Formula: C22H17FN2O2S
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.10
• IUPAC Name: 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid
• SMILES: CC1=CCC(c2ccc(Nc3nc4ccc(F)cc4s3)cc2)=CC=C1C(=O)O
• InChI: InChI=1S/C22H17FN2O2S/c1-13-2-3-14(6-10-18(13)21(26)27)15-4-8-17(9-5-15)24-22-25-19-11-7-16(23)12-20(19)28-22/h2,4-12H,3H2,1H3,(H,24,25)(H,26,27)
• InChIKey: HGETUUGAIIUQCZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid?

The IUPAC name of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid (CID 143219321) is 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid?

The canonical SMILES for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid is CC1=CCC(c2ccc(Nc3nc4ccc(F)cc4s3)cc2)=CC=C1C(=O)O.

What is the InChIKey of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid?

The InChIKey is HGETUUGAIIUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-13-2-3-14(6-10-18(13)21(26)27)15-4-8-17(9-5-15)24-22-25-19-11-7-16(23)12-20(19)28-22/h2,4-12H,3H2,1H3,(H,24,25)(H,26,27).

What are the key properties of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid?

4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 143219321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).