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

C35H36FN7O5S2 — CID 155592263

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C(=O)OC(C)(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C35H36FN7O5S2/c1-21-19-28(40-41-30(21)39-32-37-24-12-7-8-13-26(24)49-32)43(6)33-38-29(31(44)45)27(50-33)14-10-18-47-25-16-15-22(20-23(25)36)11-9-17-42(5)34(46)48-35(2,3)4/h7-8,12-13,15-16,19-20H,10,14,17-18H2,1-6H3,(H,44,45)(H,37,39,41)
InChIKeyYRRUFCVGWWZBEK-UHFFFAOYSA-N
MW717.85 g/mol
LogP7.43
Rot. Bonds11

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592263) has the molecular formula C35H36FN7O5S2 and a molecular weight of 717.85 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-methylpropan-2-yl)oxycarbonyl]amino]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]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155592263
Molecular FormulaC35H36FN7O5S2
Molecular Weight717.85 g/mol
Exact Mass717.22
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C(=O)OC(C)(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C35H36FN7O5S2/c1-21-19-28(40-41-30(21)39-32-37-24-12-7-8-13-26(24)49-32)43(6)33-38-29(31(44)45)27(50-33)14-10-18-47-25-16-15-22(20-23(25)36)11-9-17-42(5)34(46)48-35(2,3)4/h7-8,12-13,15-16,19-20H,10,14,17-18H2,1-6H3,(H,44,45)(H,37,39,41)
InChIKeyYRRUFCVGWWZBEK-UHFFFAOYSA-N
XLogP7.43
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592263) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methylpropan-2-yl)oxycarbonyl]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-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(C)c2nc(C(=O)O)c(CCCOc3ccc(C#CCN(C)C(=O)OC(C)(C)C)cc3F)s2)nnc1Nc1nc2ccccc2s1.
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-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YRRUFCVGWWZBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O5S2/c1-21-19-28(40-41-30(21)39-32-37-24-12-7-8-13-26(24)49-32)43(6)33-38-29(31(44)45)27(50-33)14-10-18-47-25-16-15-22(20-23(25)36)11-9-17-42(5)34(46)48-35(2,3)4/h7-8,12-13,15-16,19-20H,10,14,17-18H2,1-6H3,(H,44,45)(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-methylpropan-2-yl)oxycarbonyl]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-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 717.85 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 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-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).