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

C18H18N4O4S2 — CID 71707458

IUPACmethyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)sc1C(C)C
InChIInChI=1S/C18H18N4O4S2/c1-10(2)16-15(17(25)26-3)20-18(28-16)19-13(23)9-22-14(24)7-6-11(21-22)12-5-4-8-27-12/h4-8,10H,9H2,1-3H3,(H,19,20,23)
InChIKeyFXHXOGXBENOOJE-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.98
Rot. Bonds6

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

methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71707458) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID71707458
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Namemethyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)sc1C(C)C
InChIInChI=1S/C18H18N4O4S2/c1-10(2)16-15(17(25)26-3)20-18(28-16)19-13(23)9-22-14(24)7-6-11(21-22)12-5-4-8-27-12/h4-8,10H,9H2,1-3H3,(H,19,20,23)
InChIKeyFXHXOGXBENOOJE-UHFFFAOYSA-N
XLogP2.98
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71707458) is methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)sc1C(C)C.
What is the InChIKey of methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is FXHXOGXBENOOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-10(2)16-15(17(25)26-3)20-18(28-16)19-13(23)9-22-14(24)7-6-11(21-22)12-5-4-8-27-12/h4-8,10H,9H2,1-3H3,(H,19,20,23).
What are the key properties of methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71707458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).