3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid

C33H33ClN2O4S — CID 19027116

About 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid

3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 19027116) has the molecular formula C33H33ClN2O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 19027116
• Molecular Formula: C33H33ClN2O4S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.18
• IUPAC Name: 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nc4ccccc4s3)cc12
• InChI: InChI=1S/C33H33ClN2O4S/c1-32(2,3)30(37)29-23-16-22(40-19-28-35-24-8-6-7-9-27(24)41-28)14-15-25(23)36(18-20-10-12-21(34)13-11-20)26(29)17-33(4,5)31(38)39/h6-16H,17-19H2,1-5H3,(H,38,39)
• InChIKey: CBTCFNUYTZVKSN-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 19027116) is 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3nc4ccccc4s3)cc12.

What is the InChIKey of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is CBTCFNUYTZVKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O4S/c1-32(2,3)30(37)29-23-16-22(40-19-28-35-24-8-6-7-9-27(24)41-28)14-15-25(23)36(18-20-10-12-21(34)13-11-20)26(29)17-33(4,5)31(38)39/h6-16H,17-19H2,1-5H3,(H,38,39).

What are the key properties of 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 589.16 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19027116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).