N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid

C24H21BClF2N5O3S — CID 143998257

About N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid

N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid (PubChem CID 143998257) has the molecular formula C24H21BClF2N5O3S and a molecular weight of 543.79 g/mol. Its IUPAC name is N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid
• PubChem CID: 143998257
• Molecular Formula: C24H21BClF2N5O3S
• Molecular Weight: 543.79 g/mol
• Exact Mass: 543.11
• IUPAC Name: N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid
• SMILES: CC.Fc1cc(Oc2nccnc2Cl)ccc1Nc1nc2ccccc2s1.OB(O)c1ccnc(F)c1
• InChI: InChI=1S/C17H10ClFN4OS.C5H5BFNO2.C2H6/c18-15-16(21-8-7-20-15)24-10-5-6-12(11(19)9-10)22-17-23-13-3-1-2-4-14(13)25-17;7-5-3-4(6(9)10)1-2-8-5;1-2/h1-9H,(H,22,23);1-3,9-10H;1-2H3
• InChIKey: WMNZMJJCUFXYMK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?

The IUPAC name of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid (CID 143998257) is N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid.

What is the SMILES notation for N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?

The canonical SMILES for N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid is CC.Fc1cc(Oc2nccnc2Cl)ccc1Nc1nc2ccccc2s1.OB(O)c1ccnc(F)c1.

What is the InChIKey of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?

The InChIKey is WMNZMJJCUFXYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4OS.C5H5BFNO2.C2H6/c18-15-16(21-8-7-20-15)24-10-5-6-12(11(19)9-10)22-17-23-13-3-1-2-4-14(13)25-17;7-5-3-4(6(9)10)1-2-8-5;1-2/h1-9H,(H,22,23);1-3,9-10H;1-2H3.

What are the key properties of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?

N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid has a molecular weight of 543.79 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid is sourced from PubChem (CID 143998257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).