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

C30H28FN7O3S2 — CID 169224126

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-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]methylamino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 169224126) has the molecular formula C30H28FN7O3S2 and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-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]methylamino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 169224126
• Molecular Formula: C30H28FN7O3S2
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.17
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNCC#Cc1ccc(OCCCc2sc(NCc3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C30H28FN7O3S2/c1-18-15-20(37-38-27(18)36-30-34-22-8-3-4-9-24(22)42-30)17-33-29-35-26(28(39)40)25(43-29)10-6-14-41-23-12-11-19(16-21(23)31)7-5-13-32-2/h3-4,8-9,11-12,15-16,32H,6,10,13-14,17H2,1-2H3,(H,33,35)(H,39,40)(H,34,36,38)
• InChIKey: HLCSASQWJMUPOU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 134.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(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]methylamino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 169224126) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-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]methylamino]-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]methylamino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#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-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is HLCSASQWJMUPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3S2/c1-18-15-20(37-38-27(18)36-30-34-22-8-3-4-9-24(22)42-30)17-33-29-35-26(28(39)40)25(43-29)10-6-14-41-23-12-11-19(16-21(23)31)7-5-13-32-2/h3-4,8-9,11-12,15-16,32H,6,10,13-14,17H2,1-2H3,(H,33,35)(H,39,40)(H,34,36,38).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]methylamino]-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]methylamino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 617.73 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169224126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).