[3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate

C16H14N4O3S — CID 91496322

IUPAC[3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate
SMILESCCC(=O)On1nc(-c2sc(N)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C16H14N4O3S/c1-2-13(22)23-20-12(21)9-8-11(19-20)15-14(18-16(17)24-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,17,18)
InChIKeyVVSHPPKPEBUTME-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.98
Rot. Bonds4

About [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate

[3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate (PubChem CID 91496322) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate.

Molecular Properties

Compound Name[3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate
PubChem CID91496322
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name[3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate
SMILESCCC(=O)On1nc(-c2sc(N)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C16H14N4O3S/c1-2-13(22)23-20-12(21)9-8-11(19-20)15-14(18-16(17)24-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,17,18)
InChIKeyVVSHPPKPEBUTME-UHFFFAOYSA-N
XLogP1.98
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate?
The IUPAC name of [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate (CID 91496322) is [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate.
What is the SMILES notation for [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate?
The canonical SMILES for [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate is CCC(=O)On1nc(-c2sc(N)nc2-c2ccccc2)ccc1=O.
What is the InChIKey of [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate?
The InChIKey is VVSHPPKPEBUTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-2-13(22)23-20-12(21)9-8-11(19-20)15-14(18-16(17)24-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,17,18).
What are the key properties of [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate?
[3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate has a molecular weight of 342.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-4-phenyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl] propanoate is sourced from PubChem (CID 91496322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).