2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid

C33H29F3N2O3S — CID 88913558

About 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid

2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid (PubChem CID 88913558) has the molecular formula C33H29F3N2O3S and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid
• PubChem CID: 88913558
• Molecular Formula: C33H29F3N2O3S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid
• SMILES: Cc1cc(-c2ccc(C(=O)CC(CCC3C=CC=CC3)C(=O)O)cc2)ccc1Nc1nc2ccc(C(F)(F)F)cc2s1
• InChI: InChI=1S/C33H29F3N2O3S/c1-20-17-24(13-15-27(20)37-32-38-28-16-14-26(33(34,35)36)19-30(28)42-32)22-9-11-23(12-10-22)29(39)18-25(31(40)41)8-7-21-5-3-2-4-6-21/h2-5,9-17,19,21,25H,6-8,18H2,1H3,(H,37,38)(H,40,41)
• InChIKey: VNBXFGRDVGXYSB-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid?

The IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid (CID 88913558) is 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid.

What is the SMILES notation for 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid?

The canonical SMILES for 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid is Cc1cc(-c2ccc(C(=O)CC(CCC3C=CC=CC3)C(=O)O)cc2)ccc1Nc1nc2ccc(C(F)(F)F)cc2s1.

What is the InChIKey of 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid?

The InChIKey is VNBXFGRDVGXYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O3S/c1-20-17-24(13-15-27(20)37-32-38-28-16-14-26(33(34,35)36)19-30(28)42-32)22-9-11-23(12-10-22)29(39)18-25(31(40)41)8-7-21-5-3-2-4-6-21/h2-5,9-17,19,21,25H,6-8,18H2,1H3,(H,37,38)(H,40,41).

What are the key properties of 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid?

2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid has a molecular weight of 590.67 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 88913558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).