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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C42H47FN8O7S2 — CID 176767581

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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 176767581) has the molecular formula C42H47FN8O7S2 and a molecular weight of 859.02 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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 176767581
• Molecular Formula: C42H47FN8O7S2
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.30
• 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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: COCCOCCOCC(=O)N1CCN(CC#Cc2ccc(OCCCc3sc(N4CCCc5c4nnc(Nc4nc6ccccc6s4)c5C)nc3C(=O)O)c(F)c2)CC1
• InChI: InChI=1S/C42H47FN8O7S2/c1-28-30-9-6-16-51(39(30)48-47-38(28)46-41-44-32-10-3-4-11-34(32)59-41)42-45-37(40(53)54)35(60-42)12-7-21-58-33-14-13-29(26-31(33)43)8-5-15-49-17-19-50(20-18-49)36(52)27-57-25-24-56-23-22-55-2/h3-4,10-11,13-14,26H,6-7,9,12,15-25,27H2,1-2H3,(H,53,54)(H,44,46,47)
• InChIKey: NEYNBUPDCRKRRB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 164.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 176767581) 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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is COCCOCCOCC(=O)N1CCN(CC#Cc2ccc(OCCCc3sc(N4CCCc5c4nnc(Nc4nc6ccccc6s4)c5C)nc3C(=O)O)c(F)c2)CC1.

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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NEYNBUPDCRKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN8O7S2/c1-28-30-9-6-16-51(39(30)48-47-38(28)46-41-44-32-10-3-4-11-34(32)59-41)42-45-37(40(53)54)35(60-42)12-7-21-58-33-14-13-29(26-31(33)43)8-5-15-49-17-19-50(20-18-49)36(52)27-57-25-24-56-23-22-55-2/h3-4,10-11,13-14,26H,6-7,9,12,15-25,27H2,1-2H3,(H,53,54)(H,44,46,47).

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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 859.02 g/mol, XLogP of 5.70, 18 rotatable bonds, 2 hydrogen bond donors, and 15 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-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 176767581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).