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

C26H24N3OS2+ — CID 4001118

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

2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 4001118) has the molecular formula C26H24N3OS2+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole
• PubChem CID: 4001118
• Molecular Formula: C26H24N3OS2+
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole
• SMILES: COc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1
• InChI: InChI=1S/C26H23N3OS2/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/p+1
• InChIKey: JVPASSGUXNKSTF-UHFFFAOYSA-O
• XLogP: 5.29
• TPSA: 54.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole?

The IUPAC name of 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole (CID 4001118) is 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole is COc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1.

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

The InChIKey is JVPASSGUXNKSTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N3OS2/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/p+1.

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

2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 458.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-2-ium-1-yl)phenyl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 4001118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).