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

C21H19Cl2N3O2S — CID 155532367

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

6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole (PubChem CID 155532367) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole
• PubChem CID: 155532367
• Molecular Formula: C21H19Cl2N3O2S
• Molecular Weight: 448.38 g/mol
• Exact Mass: 447.06
• IUPAC Name: 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole
• SMILES: COCOCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21
• InChI: InChI=1S/C21H19Cl2N3O2S/c1-27-11-28-10-12-8-26(21-25-17-5-3-14(23)7-19(17)29-21)9-18-20(12)15-6-13(22)2-4-16(15)24-18/h2-7,12,24H,8-11H2,1H3
• InChIKey: FGAFHQHHXNENHC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole (CID 155532367) is 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole.

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

The canonical SMILES for 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole is COCOCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.

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

The InChIKey is FGAFHQHHXNENHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-27-11-28-10-12-8-26(21-25-17-5-3-14(23)7-19(17)29-21)9-18-20(12)15-6-13(22)2-4-16(15)24-18/h2-7,12,24H,8-11H2,1H3.

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

6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole has a molecular weight of 448.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 155532367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).