2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride

C26H24ClN3OS2 — CID 2902755

About 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride

2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride (PubChem CID 2902755) has the molecular formula C26H24ClN3OS2 and a molecular weight of 494.09 g/mol. Its IUPAC name is 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

• Compound Name: 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride
• PubChem CID: 2902755
• Molecular Formula: C26H24ClN3OS2
• Molecular Weight: 494.09 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride
• SMILES: COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1.Cl
• InChI: InChI=1S/C26H23N3OS2.ClH/c1-30-22-11-10-16(14-17(22)15-31-26-29-21-8-4-5-9-23(21)32-26)24-25-19(12-13-27-24)18-6-2-3-7-20(18)28-25;/h2-11,14,24,27-28H,12-13,15H2,1H3;1H
• InChIKey: HBFPCQMUVOCLAO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.09
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride?

The IUPAC name of 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride (CID 2902755) is 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride.

What is the SMILES notation for 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride?

The canonical SMILES for 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride is COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1.Cl.

What is the InChIKey of 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride?

The InChIKey is HBFPCQMUVOCLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS2.ClH/c1-30-22-11-10-16(14-17(22)15-31-26-29-21-8-4-5-9-23(21)32-26)24-25-19(12-13-27-24)18-6-2-3-7-20(18)28-25;/h2-11,14,24,27-28H,12-13,15H2,1H3;1H.

What are the key properties of 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride?

2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride has a molecular weight of 494.09 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 2902755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).