ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate

C20H20N4O4S — CID 7662536

IUPACethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)nc1C
InChIInChI=1S/C20H20N4O4S/c1-4-28-19(27)18-13(3)21-20(29-18)22-16(25)11-24-17(26)10-9-15(23-24)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H,21,22,25)
InChIKeyWXNSDSUDYONDHK-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 7662536) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID7662536
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)nc1C
InChIInChI=1S/C20H20N4O4S/c1-4-28-19(27)18-13(3)21-20(29-18)22-16(25)11-24-17(26)10-9-15(23-24)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H,21,22,25)
InChIKeyWXNSDSUDYONDHK-UHFFFAOYSA-N
XLogP2.80
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 7662536) is ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WXNSDSUDYONDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-28-19(27)18-13(3)21-20(29-18)22-16(25)11-24-17(26)10-9-15(23-24)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H,21,22,25).
What are the key properties of ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7662536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).