methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

C19H20N4O4S2 — CID 71709990

IUPACmethyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)sc1CC(C)C
InChIInChI=1S/C19H20N4O4S2/c1-11(2)9-14-17(18(26)27-3)21-19(29-14)20-15(24)10-23-16(25)7-6-12(22-23)13-5-4-8-28-13/h4-8,11H,9-10H2,1-3H3,(H,20,21,24)
InChIKeyOVDNYABBAVCNCB-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.05
Rot. Bonds7

About methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71709990) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71709990
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Namemethyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)sc1CC(C)C
InChIInChI=1S/C19H20N4O4S2/c1-11(2)9-14-17(18(26)27-3)21-19(29-14)20-15(24)10-23-16(25)7-6-12(22-23)13-5-4-8-28-13/h4-8,11H,9-10H2,1-3H3,(H,20,21,24)
InChIKeyOVDNYABBAVCNCB-UHFFFAOYSA-N
XLogP3.05
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71709990) is methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)sc1CC(C)C.
What is the InChIKey of methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is OVDNYABBAVCNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-11(2)9-14-17(18(26)27-3)21-19(29-14)20-15(24)10-23-16(25)7-6-12(22-23)13-5-4-8-28-13/h4-8,11H,9-10H2,1-3H3,(H,20,21,24).
What are the key properties of methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71709990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).