[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene

C23H26ClN5S — CID 156647564

About [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene

[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene (PubChem CID 156647564) has the molecular formula C23H26ClN5S and a molecular weight of 440.02 g/mol. Its IUPAC name is [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene.

Molecular Properties

• Compound Name: [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene
• PubChem CID: 156647564
• Molecular Formula: C23H26ClN5S
• Molecular Weight: 440.02 g/mol
• Exact Mass: 439.16
• IUPAC Name: [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene
• SMILES: C=CC.Cc1ccc2nc(N3Cc4[nH]c5ccc(Cl)cc5c4C(CNN)C3)sc2c1
• InChI: InChI=1S/C20H20ClN5S.C3H6/c1-11-2-4-16-18(6-11)27-20(25-16)26-9-12(8-23-22)19-14-7-13(21)3-5-15(14)24-17(19)10-26;1-3-2/h2-7,12,23-24H,8-10,22H2,1H3;3H,1H2,2H3
• InChIKey: XBJZEJCLEZLLRQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 69.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.02
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene (CID 156647564) is [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene.

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

The canonical SMILES for [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene is C=CC.Cc1ccc2nc(N3Cc4[nH]c5ccc(Cl)cc5c4C(CNN)C3)sc2c1.

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

The InChIKey is XBJZEJCLEZLLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5S.C3H6/c1-11-2-4-16-18(6-11)27-20(25-16)26-9-12(8-23-22)19-14-7-13(21)3-5-15(14)24-17(19)10-26;1-3-2/h2-7,12,23-24H,8-10,22H2,1H3;3H,1H2,2H3.

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

[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene has a molecular weight of 440.02 g/mol, XLogP of 5.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene is sourced from PubChem (CID 156647564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).