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

C33H35FN8O3S2 — CID 169224129

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 169224129) has the molecular formula C33H35FN8O3S2 and a molecular weight of 674.83 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 169224129
• Molecular Formula: C33H35FN8O3S2
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.23
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNCCN(C)CC#Cc1ccc(OCCCc2sc(NCc3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C33H35FN8O3S2/c1-21-18-23(40-41-30(21)39-33-37-25-9-4-5-10-27(25)46-33)20-36-32-38-29(31(43)44)28(47-32)11-7-17-45-26-13-12-22(19-24(26)34)8-6-15-42(3)16-14-35-2/h4-5,9-10,12-13,18-19,35H,7,11,14-17,20H2,1-3H3,(H,36,38)(H,43,44)(H,37,39,41)
• InChIKey: ZXLFMRRHQRYCMY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 137.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	5.56
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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 169224129) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCCN(C)CC#Cc1ccc(OCCCc2sc(NCc3cc(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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZXLFMRRHQRYCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O3S2/c1-21-18-23(40-41-30(21)39-33-37-25-9-4-5-10-27(25)46-33)20-36-32-38-29(31(43)44)28(47-32)11-7-17-45-26-13-12-22(19-24(26)34)8-6-15-42(3)16-14-35-2/h4-5,9-10,12-13,18-19,35H,7,11,14-17,20H2,1-3H3,(H,36,38)(H,43,44)(H,37,39,41).

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 674.83 g/mol, XLogP of 5.56, 15 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]methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[2-(methylamino)ethyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169224129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).