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

C20H20N4O4S — CID 71707728

IUPACmethyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)sc1C(C)C
InChIInChI=1S/C20H20N4O4S/c1-12(2)18-17(19(27)28-3)22-20(29-18)21-15(25)11-24-16(26)10-9-14(23-24)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,21,22,25)
InChIKeyOLBFVEVUNSEOGD-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.92
Rot. Bonds6

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

methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71707728) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID71707728
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)sc1C(C)C
InChIInChI=1S/C20H20N4O4S/c1-12(2)18-17(19(27)28-3)22-20(29-18)21-15(25)11-24-16(26)10-9-14(23-24)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,21,22,25)
InChIKeyOLBFVEVUNSEOGD-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71707728) is methyl 2-[[2-(6-oxo-3-phenylpyridazin-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-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)sc1C(C)C.
What is the InChIKey of methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is OLBFVEVUNSEOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(2)18-17(19(27)28-3)22-20(29-18)21-15(25)11-24-16(26)10-9-14(23-24)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,21,22,25).
What are the key properties of methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71707728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).