N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C23H15ClN4OS — CID 59326991

About N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59326991) has the molecular formula C23H15ClN4OS and a molecular weight of 430.92 g/mol. Its IUPAC name is N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 59326991
• Molecular Formula: C23H15ClN4OS
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.07
• IUPAC Name: N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
• SMILES: Clc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
• InChI: InChI=1S/C23H15ClN4OS/c24-21-12-7-15(14-26-21)18-4-3-13-25-22(18)29-17-10-8-16(9-11-17)27-23-28-19-5-1-2-6-20(19)30-23/h1-14H,(H,27,28)
• InChIKey: ZJLVYBVTJXOZNT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59326991) is N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is Clc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.

What is the InChIKey of N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?

The InChIKey is ZJLVYBVTJXOZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4OS/c24-21-12-7-15(14-26-21)18-4-3-13-25-22(18)29-17-10-8-16(9-11-17)27-23-28-19-5-1-2-6-20(19)30-23/h1-14H,(H,27,28).

What are the key properties of N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?

N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 430.92 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59326991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).