N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C24H21N4PS2 — CID 143137295

About N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 143137295) has the molecular formula C24H21N4PS2 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 143137295
• Molecular Formula: C24H21N4PS2
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.09
• IUPAC Name: N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• SMILES: Pc1ccccc1-c1csc(Nc2ccc(CCNc3nc4ccccc4s3)cc2)n1
• InChI: InChI=1S/C24H21N4PS2/c29-21-7-3-1-5-18(21)20-15-30-24(28-20)26-17-11-9-16(10-12-17)13-14-25-23-27-19-6-2-4-8-22(19)31-23/h1-12,15H,13-14,29H2,(H,25,27)(H,26,28)
• InChIKey: CDSJHLOPUQGSFX-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 143137295) is N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is Pc1ccccc1-c1csc(Nc2ccc(CCNc3nc4ccccc4s3)cc2)n1.

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

The InChIKey is CDSJHLOPUQGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N4PS2/c29-21-7-3-1-5-18(21)20-15-30-24(28-20)26-17-11-9-16(10-12-17)13-14-25-23-27-19-6-2-4-8-22(19)31-23/h1-12,15H,13-14,29H2,(H,25,27)(H,26,28).

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

N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 460.57 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143137295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).