[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol

C19H15Cl2N3S2 — CID 156647547

About [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol

[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol (PubChem CID 156647547) has the molecular formula C19H15Cl2N3S2 and a molecular weight of 420.39 g/mol. Its IUPAC name is [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol.

Molecular Properties

• Compound Name: [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol
• PubChem CID: 156647547
• Molecular Formula: C19H15Cl2N3S2
• Molecular Weight: 420.39 g/mol
• Exact Mass: 419.01
• IUPAC Name: [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol
• SMILES: SCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21
• InChI: InChI=1S/C19H15Cl2N3S2/c20-11-1-3-14-13(5-11)18-10(9-25)7-24(8-16(18)22-14)19-23-15-4-2-12(21)6-17(15)26-19/h1-6,10,22,25H,7-9H2
• InChIKey: OERGKIIRVSNAAA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 31.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol?

The IUPAC name of [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol (CID 156647547) is [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol.

What is the SMILES notation for [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol?

The canonical SMILES for [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol is SCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.

What is the InChIKey of [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol?

The InChIKey is OERGKIIRVSNAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3S2/c20-11-1-3-14-13(5-11)18-10(9-25)7-24(8-16(18)22-14)19-23-15-4-2-12(21)6-17(15)26-19/h1-6,10,22,25H,7-9H2.

What are the key properties of [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol?

[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol has a molecular weight of 420.39 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol is sourced from PubChem (CID 156647547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).