4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine

C22H16BrN5S — CID 171483743

About 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine

4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 171483743) has the molecular formula C22H16BrN5S and a molecular weight of 462.38 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 171483743
• Molecular Formula: C22H16BrN5S
• Molecular Weight: 462.38 g/mol
• Exact Mass: 461.03
• IUPAC Name: 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
• SMILES: Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccc(Br)c4)cs3)ncc21
• InChI: InChI=1S/C22H16BrN5S/c1-28-20-8-3-2-7-17(20)18-10-16(24-12-21(18)28)11-25-27-22-26-19(13-29-22)14-5-4-6-15(23)9-14/h2-13H,1H3,(H,26,27)/b25-11+
• InChIKey: MXXXTMKYZKNDLC-OPEKNORGSA-N
• XLogP: 6.06
• TPSA: 55.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine (CID 171483743) is 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine is Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccc(Br)c4)cs3)ncc21.

What is the InChIKey of 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is MXXXTMKYZKNDLC-OPEKNORGSA-N. The full InChI is InChI=1S/C22H16BrN5S/c1-28-20-8-3-2-7-17(20)18-10-16(24-12-21(18)28)11-25-27-22-26-19(13-29-22)14-5-4-6-15(23)9-14/h2-13H,1H3,(H,26,27)/b25-11+.

What are the key properties of 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine?

4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 462.38 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-N-[(E)-(9-methylpyrido[3,4-b]indol-3-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 171483743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).