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

C33H34FN7O5S2 — CID 155592247

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCC#Cc1ccc(OCCCc2sc(N(CC(CO)OC)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C33H34FN7O5S2/c1-20-16-28(39-40-30(20)38-32-36-24-9-4-5-10-26(24)47-32)41(18-22(19-42)45-3)33-37-29(31(43)44)27(48-33)11-7-15-46-25-13-12-21(17-23(25)34)8-6-14-35-2/h4-5,9-10,12-13,16-17,22,35,42H,7,11,14-15,18-19H2,1-3H3,(H,43,44)(H,36,38,40)
InChIKeyURRXJRJWGIQKGC-UHFFFAOYSA-N
MW691.81 g/mol
LogP5.16
Rot. Bonds15

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592247) has the molecular formula C33H34FN7O5S2 and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155592247
Molecular FormulaC33H34FN7O5S2
Molecular Weight691.81 g/mol
Exact Mass691.20
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCC#Cc1ccc(OCCCc2sc(N(CC(CO)OC)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C33H34FN7O5S2/c1-20-16-28(39-40-30(20)38-32-36-24-9-4-5-10-26(24)47-32)41(18-22(19-42)45-3)33-37-29(31(43)44)27(48-33)11-7-15-46-25-13-12-21(17-23(25)34)8-6-14-35-2/h4-5,9-10,12-13,16-17,22,35,42H,7,11,14-15,18-19H2,1-3H3,(H,43,44)(H,36,38,40)
InChIKeyURRXJRJWGIQKGC-UHFFFAOYSA-N
XLogP5.16
TPSA154.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 55.16
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]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155592247) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#Cc1ccc(OCCCc2sc(N(CC(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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is URRXJRJWGIQKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O5S2/c1-20-16-28(39-40-30(20)38-32-36-24-9-4-5-10-26(24)47-32)41(18-22(19-42)45-3)33-37-29(31(43)44)27(48-33)11-7-15-46-25-13-12-21(17-23(25)34)8-6-14-35-2/h4-5,9-10,12-13,16-17,22,35,42H,7,11,14-15,18-19H2,1-3H3,(H,43,44)(H,36,38,40).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(3-hydroxy-2-methoxypropyl)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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 691.81 g/mol, XLogP of 5.16, 15 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]-(3-hydroxy-2-methoxypropyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).