2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C36H41FN8O3S2 — CID 155593598

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593598) has the molecular formula C36H41FN8O3S2 and a molecular weight of 716.91 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155593598
• Molecular Formula: C36H41FN8O3S2
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.27
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN3CCN(C)CC3)cc2F)s1
• InChI: InChI=1S/C36H41FN8O3S2/c1-23-25-9-6-16-45(33(25)42-41-32(23)40-35-38-27-10-3-4-11-29(27)49-35)36-39-31(34(46)47)30(50-36)12-7-21-48-28-14-13-24(22-26(28)37)8-5-15-44-19-17-43(2)18-20-44/h3-4,10-11,13-14,22H,5-9,12,15-21H2,1-2H3,(H,46,47)(H,38,40,41)
• InChIKey: LSKBDPPQAXRYOB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593598) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CCCN3CCN(C)CC3)cc2F)s1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is LSKBDPPQAXRYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN8O3S2/c1-23-25-9-6-16-45(33(25)42-41-32(23)40-35-38-27-10-3-4-11-29(27)49-35)36-39-31(34(46)47)30(50-36)12-7-21-48-28-14-13-24(22-26(28)37)8-5-15-44-19-17-43(2)18-20-44/h3-4,10-11,13-14,22H,5-9,12,15-21H2,1-2H3,(H,46,47)(H,38,40,41).

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 716.91 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).