2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C₃₅H₃₆FN₇O₆S₃ — CID 155592757

About 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592757) has the molecular formula C₃₅H₃₆FN₇O₆S₃ and a molecular weight of 765.91 g/mol. Its IUPAC name is 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592757
• Molecular Formula: C₃₅H₃₆FN₇O₆S₃
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.19
• IUPAC Name: 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(CCCCO)c2nc(C(=O)O)c(CCCOc3ccc(C#CCNCCCS(=O)O)cc3F)s2)nnc1Nc1nc2ccc#cc2s1
• InChI: InChI=1S/C35H36FN7O6S3/c1-23-21-30(41-42-32(23)40-34-38-26-10-2-3-11-28(26)50-34)43(17-4-5-18-44)35-39-31(33(45)46)29(51-35)12-7-19-49-27-14-13-24(22-25(27)36)9-6-15-37-16-8-20-52(47)48/h2,10,13-14,21-22,37,44H,4-5,7-8,12,15-20H2,1H3,(H,45,46)(H,47,48)(H,38,40,42)
• InChIKey: CTBFDMJTTCPXEN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 182.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592757) is 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(CCCCO)c2nc(C(=O)O)c(CCCOc3ccc(C#CCNCCCS(=O)O)cc3F)s2)nnc1Nc1nc2ccc#cc2s1.

What is the InChIKey of 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is CTBFDMJTTCPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O6S3/c1-23-21-30(41-42-32(23)40-34-38-26-10-2-3-11-28(26)50-34)43(17-4-5-18-44)35-39-31(33(45)46)29(51-35)12-7-19-49-27-14-13-24(22-25(27)36)9-6-15-37-16-8-20-52(47)48/h2,10,13-14,21-22,37,44H,4-5,7-8,12,15-20H2,1H3,(H,45,46)(H,47,48)(H,38,40,42).

What are the key properties of 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 765.91 g/mol, XLogP of 5.51, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(6,7-didehydro-1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxybutyl)amino]-5-[3-[2-fluoro-4-[3-(3-sulfinopropylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155592757 — identifiers, structure, computed properties (public domain)

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