2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C₃₂H₃₂FN₇O₄S₂ — CID 155592510

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592510) has the molecular formula C₃₂H₃₂FN₇O₄S₂ and a molecular weight of 661.79 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592510
• Molecular Formula: C₃₂H₃₂FN₇O₄S₂
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.19
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNCC#Cc1ccc(OCCCc2sc(N(CCCO)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C32H32FN7O4S2/c1-20-18-27(38-39-29(20)37-31-35-23-9-3-4-10-25(23)45-31)40(15-7-16-41)32-36-28(30(42)43)26(46-32)11-6-17-44-24-13-12-21(19-22(24)33)8-5-14-34-2/h3-4,9-10,12-13,18-19,34,41H,6-7,11,14-17H2,1-2H3,(H,42,43)(H,35,37,39)
• InChIKey: KCRIGMMSUCGGEC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 145.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	5.54
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-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592510) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-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-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#Cc1ccc(OCCCc2sc(N(CCCO)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KCRIGMMSUCGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O4S2/c1-20-18-27(38-39-29(20)37-31-35-23-9-3-4-10-25(23)45-31)40(15-7-16-41)32-36-28(30(42)43)26(46-32)11-6-17-44-24-13-12-21(19-22(24)33)8-5-14-34-2/h3-4,9-10,12-13,18-19,34,41H,6-7,11,14-17H2,1-2H3,(H,42,43)(H,35,37,39).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 661.79 g/mol, XLogP of 5.54, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155592510 — identifiers, structure, computed properties (public domain)

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