(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H36ClN5O3S — CID 134399971

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-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-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399971) has the molecular formula C33H36ClN5O3S and a molecular weight of 618.20 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-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-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134399971
• Molecular Formula: C33H36ClN5O3S
• Molecular Weight: 618.20 g/mol
• Exact Mass: 617.22
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CN[C@H]1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1
• InChI: InChI=1S/C33H36ClN5O3S/c1-18-15-24-29(27(19-7-10-21(34)11-8-19)26(18)28(32(40)41)42-33(2,3)4)43-31(36-24)20-9-12-25-23(16-20)30(37-38(25)6)39-14-13-22(17-39)35-5/h7-12,15-16,22,28,35H,13-14,17H2,1-6H3,(H,40,41)/t22-,28-/m0/s1
• InChIKey: CFOOMEOKZCUVGY-DWACAAAGSA-N
• XLogP: 7.22
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.20
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
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-[(3S)-3-(methylamino)pyrrolidin-1-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-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399971) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-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-[(3S)-3-(methylamino)pyrrolidin-1-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-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CN[C@H]1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)C1.

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

The InChIKey is CFOOMEOKZCUVGY-DWACAAAGSA-N. The full InChI is InChI=1S/C33H36ClN5O3S/c1-18-15-24-29(27(19-7-10-21(34)11-8-19)26(18)28(32(40)41)42-33(2,3)4)43-31(36-24)20-9-12-25-23(16-20)30(37-38(25)6)39-14-13-22(17-39)35-5/h7-12,15-16,22,28,35H,13-14,17H2,1-6H3,(H,40,41)/t22-,28-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3S)-3-(methylamino)pyrrolidin-1-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-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.20 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 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-[(3S)-3-(methylamino)pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).