N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine

C₃₃H₂₂N₂S — CID 165150257

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine (PubChem CID 165150257) has the molecular formula C₃₃H₂₂N₂S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
• PubChem CID: 165150257
• Molecular Formula: C₃₃H₂₂N₂S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
• SMILES: c1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3cc4ccccc4cc3c2)cc1
• InChI: InChI=1S/C33H22N2S/c1-2-10-28(11-3-1)35(30-19-16-26-20-24-8-4-5-9-25(24)21-27(26)22-30)29-17-14-23(15-18-29)33-34-31-12-6-7-13-32(31)36-33/h1-22H
• InChIKey: FQALBCLKHVWLFU-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine (CID 165150257) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine is c1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3cc4ccccc4cc3c2)cc1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine?

The InChIKey is FQALBCLKHVWLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2S/c1-2-10-28(11-3-1)35(30-19-16-26-20-24-8-4-5-9-25(24)21-27(26)22-30)29-17-14-23(15-18-29)33-34-31-12-6-7-13-32(31)36-33/h1-22H.

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine?

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine has a molecular weight of 478.62 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine is sourced from PubChem (CID 165150257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165150257 — identifiers, structure, computed properties (public domain)

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