(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C36H26Cl2N6O2S2 — CID 161125788

About (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 161125788) has the molecular formula C36H26Cl2N6O2S2 and a molecular weight of 709.68 g/mol. Its IUPAC name is (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 161125788
• Molecular Formula: C36H26Cl2N6O2S2
• Molecular Weight: 709.68 g/mol
• Exact Mass: 708.09
• IUPAC Name: (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
• SMILES: C[C@@H](c1cc2cccc(Cl)c2nc1-c1cncs1)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2cccc(Cl)c2nc1-c1cncs1
• InChI: InChI=1S/C22H14ClN3O2S.C14H12ClN3S/c1-12(26-21(27)14-6-2-3-7-15(14)22(26)28)16-9-13-5-4-8-17(23)19(13)25-20(16)18-10-24-11-29-18;1-8(16)10-5-9-3-2-4-11(15)13(9)18-14(10)12-6-17-7-19-12/h2-12H,1H3;2-8H,16H2,1H3/t12-;8-/m00/s1
• InChIKey: ULNQAUNHLDCTMR-KEUUFYAISA-N
• XLogP: 9.40
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.68
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 161125788) is (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is C[C@@H](c1cc2cccc(Cl)c2nc1-c1cncs1)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2cccc(Cl)c2nc1-c1cncs1.

What is the InChIKey of (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

The InChIKey is ULNQAUNHLDCTMR-KEUUFYAISA-N. The full InChI is InChI=1S/C22H14ClN3O2S.C14H12ClN3S/c1-12(26-21(27)14-6-2-3-7-15(14)22(26)28)16-9-13-5-4-8-17(23)19(13)25-20(16)18-10-24-11-29-18;1-8(16)10-5-9-3-2-4-11(15)13(9)18-14(10)12-6-17-7-19-12/h2-12H,1H3;2-8H,16H2,1H3/t12-;8-/m00/s1.

What are the key properties of (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 709.68 g/mol, XLogP of 9.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(1,3-thiazol-5-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161125788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).