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

C32H30FN7O4S2 — CID 155593673

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

2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593673) has the molecular formula C32H30FN7O4S2 and a molecular weight of 659.77 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155593673
• Molecular Formula: C32H30FN7O4S2
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.18
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNCC#Cc1ccc(OCCCc2sc(N3CC(O)Cc4c3nnc(Nc3nc5ccccc5s3)c4C)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C32H30FN7O4S2/c1-18-21-16-20(41)17-40(29(21)39-38-28(18)37-31-35-23-8-3-4-9-25(23)45-31)32-36-27(30(42)43)26(46-32)10-6-14-44-24-12-11-19(15-22(24)33)7-5-13-34-2/h3-4,8-9,11-12,15,20,34,41H,6,10,13-14,16-17H2,1-2H3,(H,42,43)(H,35,37,38)
• InChIKey: HWBHZODLEIZUPH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 145.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155593673) is 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#Cc1ccc(OCCCc2sc(N3CC(O)Cc4c3nnc(Nc3nc5ccccc5s3)c4C)nc2C(=O)O)c(F)c1.

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

The InChIKey is HWBHZODLEIZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O4S2/c1-18-21-16-20(41)17-40(29(21)39-38-28(18)37-31-35-23-8-3-4-9-25(23)45-31)32-36-27(30(42)43)26(46-32)10-6-14-44-24-12-11-19(15-22(24)33)7-5-13-34-2/h3-4,8-9,11-12,15,20,34,41H,6,10,13-14,16-17H2,1-2H3,(H,42,43)(H,35,37,38).

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

2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 659.77 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-6-hydroxy-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).