2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C26H19FN6O3S2 — CID 155593642

About 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593642) has the molecular formula C26H19FN6O3S2 and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155593642
• Molecular Formula: C26H19FN6O3S2
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.09
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1nc(-n2ccc3cc(Nc4nc5ccccc5s4)nnc32)sc1CCCOc1ccccc1F
• InChI: InChI=1S/C26H19FN6O3S2/c27-16-6-1-3-8-18(16)36-13-5-10-20-22(24(34)35)30-26(38-20)33-12-11-15-14-21(31-32-23(15)33)29-25-28-17-7-2-4-9-19(17)37-25/h1-4,6-9,11-12,14H,5,10,13H2,(H,34,35)(H,28,29,31)
• InChIKey: IVTZKHPAEIHADJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 155593642) is 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(-n2ccc3cc(Nc4nc5ccccc5s4)nnc32)sc1CCCOc1ccccc1F.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is IVTZKHPAEIHADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O3S2/c27-16-6-1-3-8-18(16)36-13-5-10-20-22(24(34)35)30-26(38-20)33-12-11-15-14-21(31-32-23(15)33)29-25-28-17-7-2-4-9-19(17)37-25/h1-4,6-9,11-12,14H,5,10,13H2,(H,34,35)(H,28,29,31).

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 546.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).