3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

C30H28Cl2N2O2S2 — CID 11273255

About 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 11273255) has the molecular formula C30H28Cl2N2O2S2 and a molecular weight of 583.61 g/mol. Its IUPAC name is 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 11273255
• Molecular Formula: C30H28Cl2N2O2S2
• Molecular Weight: 583.61 g/mol
• Exact Mass: 582.10
• IUPAC Name: 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)c1ccc2c(c1)c(Sc1nc3cc(Cl)ccc3s1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H28Cl2N2O2S2/c1-17(2)19-7-11-24-22(13-19)27(38-29-33-23-14-21(32)10-12-26(23)37-29)25(15-30(3,4)28(35)36)34(24)16-18-5-8-20(31)9-6-18/h5-14,17H,15-16H2,1-4H3,(H,35,36)
• InChIKey: QGFAGPMRXFZZPH-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (CID 11273255) is 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1ccc2c(c1)c(Sc1nc3cc(Cl)ccc3s1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is QGFAGPMRXFZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N2O2S2/c1-17(2)19-7-11-24-22(13-19)27(38-29-33-23-14-21(32)10-12-26(23)37-29)25(15-30(3,4)28(35)36)34(24)16-18-5-8-20(31)9-6-18/h5-14,17H,15-16H2,1-4H3,(H,35,36).

What are the key properties of 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 583.61 g/mol, XLogP of 9.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11273255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).