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

C35H38FN7O5S2 — CID 155592293

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCC#Cc1ccc(OCCCc2sc(N(CCCC(CO)OC)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C35H38FN7O5S2/c1-22-19-30(41-42-32(22)40-34-38-26-11-4-5-12-28(26)49-34)43(17-7-10-24(21-44)47-3)35-39-31(33(45)46)29(50-35)13-8-18-48-27-15-14-23(20-25(27)36)9-6-16-37-2/h4-5,11-12,14-15,19-20,24,37,44H,7-8,10,13,16-18,21H2,1-3H3,(H,45,46)(H,38,40,42)
InChIKeyOEUFNCWDLVTVGD-UHFFFAOYSA-N
MW719.87 g/mol
LogP5.94
Rot. Bonds17

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)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]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592293) has the molecular formula C35H38FN7O5S2 and a molecular weight of 719.87 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155592293
Molecular FormulaC35H38FN7O5S2
Molecular Weight719.87 g/mol
Exact Mass719.24
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCC#Cc1ccc(OCCCc2sc(N(CCCC(CO)OC)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C35H38FN7O5S2/c1-22-19-30(41-42-32(22)40-34-38-26-11-4-5-12-28(26)49-34)43(17-7-10-24(21-44)47-3)35-39-31(33(45)46)29(50-35)13-8-18-48-27-15-14-23(20-25(27)36)9-6-16-37-2/h4-5,11-12,14-15,19-20,24,37,44H,7-8,10,13,16-18,21H2,1-3H3,(H,45,46)(H,38,40,42)
InChIKeyOEUFNCWDLVTVGD-UHFFFAOYSA-N
XLogP5.94
TPSA154.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)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]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592293) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)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]-(5-hydroxy-4-methoxypentyl)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]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#Cc1ccc(OCCCc2sc(N(CCCC(CO)OC)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]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OEUFNCWDLVTVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O5S2/c1-22-19-30(41-42-32(22)40-34-38-26-11-4-5-12-28(26)49-34)43(17-7-10-24(21-44)47-3)35-39-31(33(45)46)29(50-35)13-8-18-48-27-15-14-23(20-25(27)36)9-6-16-37-2/h4-5,11-12,14-15,19-20,24,37,44H,7-8,10,13,16-18,21H2,1-3H3,(H,45,46)(H,38,40,42).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)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]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 719.87 g/mol, XLogP of 5.94, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(5-hydroxy-4-methoxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).