2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C36H35FN6O3S2 — CID 167598501

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167598501) has the molecular formula C36H35FN6O3S2 and a molecular weight of 682.85 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 167598501
• Molecular Formula: C36H35FN6O3S2
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.22
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: C#CCCCCN(c1cc(C)c(Nc2nc3ccccc3s2)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCCC)cc2F)s1
• InChI: InChI=1S/C36H35FN6O3S2/c1-4-6-8-12-20-43(31-22-24(3)33(42-41-31)40-35-38-27-15-10-11-16-29(27)47-35)36-39-32(34(44)45)30(48-36)17-13-21-46-28-19-18-25(23-26(28)37)14-9-7-5-2/h1,10-11,15-16,18-19,22-23H,5-8,12-13,17,20-21H2,2-3H3,(H,44,45)(H,38,40,42)
• InChIKey: JKBWZCXXJBDKMA-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 167598501) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is C#CCCCCN(c1cc(C)c(Nc2nc3ccccc3s2)nn1)c1nc(C(=O)O)c(CCCOc2ccc(C#CCCC)cc2F)s1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is JKBWZCXXJBDKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O3S2/c1-4-6-8-12-20-43(31-22-24(3)33(42-41-31)40-35-38-27-15-10-11-16-29(27)47-35)36-39-32(34(44)45)30(48-36)17-13-21-46-28-19-18-25(23-26(28)37)14-9-7-5-2/h1,10-11,15-16,18-19,22-23H,5-8,12-13,17,20-21H2,2-3H3,(H,44,45)(H,38,40,42).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 682.85 g/mol, XLogP of 8.54, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-hex-5-ynylamino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167598501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).