(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H33ClN4O4S — CID 134464009

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134464009) has the molecular formula C33H33ClN4O4S and a molecular weight of 617.17 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134464009
• Molecular Formula: C33H33ClN4O4S
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.19
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CC5CC(C3)O5)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H33ClN4O4S/c1-17-12-24-29(27(18-6-9-20(34)10-7-18)26(17)28(32(39)40)42-33(2,3)4)43-31(35-24)19-8-11-25-23(13-19)30(36-37(25)5)38-15-21-14-22(16-38)41-21/h6-13,21-22,28H,14-16H2,1-5H3,(H,39,40)/t21?,22?,28-/m0/s1
• InChIKey: IPAPGABTCWXMLC-HVKFLMNHSA-N
• XLogP: 7.40
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134464009) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CC5CC(C3)O5)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is IPAPGABTCWXMLC-HVKFLMNHSA-N. The full InChI is InChI=1S/C33H33ClN4O4S/c1-17-12-24-29(27(18-6-9-20(34)10-7-18)26(17)28(32(39)40)42-33(2,3)4)43-31(35-24)19-8-11-25-23(13-19)30(36-37(25)5)38-15-21-14-22(16-38)41-21/h6-13,21-22,28H,14-16H2,1-5H3,(H,39,40)/t21?,22?,28-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 617.17 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134464009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).