5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride

C41H37BrClN7O2S6 — CID 159115439

About 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride

5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride (PubChem CID 159115439) has the molecular formula C41H37BrClN7O2S6 and a molecular weight of 967.55 g/mol. Its IUPAC name is 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride
• PubChem CID: 159115439
• Molecular Formula: C41H37BrClN7O2S6
• Molecular Weight: 967.55 g/mol
• Exact Mass: 965.02
• IUPAC Name: 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride
• SMILES: CCc1ncc(Br)s1.CCc1ncc(Sc2ccc3cccnc3c2)s1.Cl.NCc1ncc(S(=O)(=O)c2ccc3cccnc3c2)s1.Sc1ccc2cccnc2c1
• InChI: InChI=1S/C14H12N2S2.C13H11N3O2S2.C9H7NS.C5H6BrNS.ClH/c1-2-13-16-9-14(18-13)17-11-6-5-10-4-3-7-15-12(10)8-11;14-7-12-16-8-13(19-12)20(17,18)10-4-3-9-2-1-5-15-11(9)6-10;11-8-4-3-7-2-1-5-10-9(7)6-8;1-2-5-7-3-4(6)8-5;/h3-9H,2H2,1H3;1-6,8H,7,14H2;1-6,11H;3H,2H2,1H3;1H
• InChIKey: GXEAVEWHQROWIT-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 137.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.55
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride?

The IUPAC name of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride (CID 159115439) is 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride.

What is the SMILES notation for 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride?

The canonical SMILES for 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride is CCc1ncc(Br)s1.CCc1ncc(Sc2ccc3cccnc3c2)s1.Cl.NCc1ncc(S(=O)(=O)c2ccc3cccnc3c2)s1.Sc1ccc2cccnc2c1.

What is the InChIKey of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride?

The InChIKey is GXEAVEWHQROWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2.C13H11N3O2S2.C9H7NS.C5H6BrNS.ClH/c1-2-13-16-9-14(18-13)17-11-6-5-10-4-3-7-15-12(10)8-11;14-7-12-16-8-13(19-12)20(17,18)10-4-3-9-2-1-5-15-11(9)6-10;11-8-4-3-7-2-1-5-10-9(7)6-8;1-2-5-7-3-4(6)8-5;/h3-9H,2H2,1H3;1-6,8H,7,14H2;1-6,11H;3H,2H2,1H3;1H.

What are the key properties of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride?

5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride has a molecular weight of 967.55 g/mol, XLogP of 11.80, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 159115439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).