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

C34H29ClN4O3S — CID 86700189

About (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86700189) has the molecular formula C34H29ClN4O3S and a molecular weight of 609.15 g/mol. Its IUPAC name is (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86700189
• Molecular Formula: C34H29ClN4O3S
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.16
• IUPAC Name: (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H29ClN4O3S/c1-18-15-26-31(29(19-5-9-23(35)10-6-19)28(18)30(33(40)41)42-34(2,3)4)43-32(39-26)22-13-14-37-25(17-22)21-7-11-24-20(16-21)8-12-27(36)38-24/h5-17,30H,1-4H3,(H2,36,38)(H,40,41)/t30-/m0/s1
• InChIKey: GWTLKGYHXJIKJC-PMERELPUSA-N
• XLogP: 8.73
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86700189) is (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is GWTLKGYHXJIKJC-PMERELPUSA-N. The full InChI is InChI=1S/C34H29ClN4O3S/c1-18-15-26-31(29(19-5-9-23(35)10-6-19)28(18)30(33(40)41)42-34(2,3)4)43-32(39-26)22-13-14-37-25(17-22)21-7-11-24-20(16-21)8-12-27(36)38-24/h5-17,30H,1-4H3,(H2,36,38)(H,40,41)/t30-/m0/s1.

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

(2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 609.15 g/mol, XLogP of 8.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86700189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).