5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid

C32H28F2N2O3S — CID 88913494

About 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid

5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid (PubChem CID 88913494) has the molecular formula C32H28F2N2O3S and a molecular weight of 558.65 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
• PubChem CID: 88913494
• Molecular Formula: C32H28F2N2O3S
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.18
• IUPAC Name: 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
• SMILES: O=C(CC(CCCC1=CCCC=C1)C(=O)O)c1ccc(-c2ccc(Nc3nc4cc(F)ccc4s3)c(F)c2)cc1
• InChI: InChI=1S/C32H28F2N2O3S/c33-25-14-16-30-28(19-25)36-32(40-30)35-27-15-13-23(17-26(27)34)21-9-11-22(12-10-21)29(37)18-24(31(38)39)8-4-7-20-5-2-1-3-6-20/h2,5-6,9-17,19,24H,1,3-4,7-8,18H2,(H,35,36)(H,38,39)
• InChIKey: LKGTYFISKPWSKE-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?

The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid (CID 88913494) is 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid.

What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?

The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid is O=C(CC(CCCC1=CCCC=C1)C(=O)O)c1ccc(-c2ccc(Nc3nc4cc(F)ccc4s3)c(F)c2)cc1.

What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?

The InChIKey is LKGTYFISKPWSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N2O3S/c33-25-14-16-30-28(19-25)36-32(40-30)35-27-15-13-23(17-26(27)34)21-9-11-22(12-10-21)29(37)18-24(31(38)39)8-4-7-20-5-2-1-3-6-20/h2,5-6,9-17,19,24H,1,3-4,7-8,18H2,(H,35,36)(H,38,39).

What are the key properties of 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?

5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid has a molecular weight of 558.65 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 88913494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).