(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate

C12H13N3O3S — CID 166183018

IUPAC(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate
SMILESCc1cc(=O)c(COC(=O)CCc2cscn2)n[nH]1
InChIInChI=1S/C12H13N3O3S/c1-8-4-11(16)10(15-14-8)5-18-12(17)3-2-9-6-19-7-13-9/h4,6-7H,2-3,5H2,1H3,(H,14,16)
InChIKeyXAYBERIUKXHLBR-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.21
Rot. Bonds5

About (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate

(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate (PubChem CID 166183018) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Name(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate
PubChem CID166183018
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate
SMILESCc1cc(=O)c(COC(=O)CCc2cscn2)n[nH]1
InChIInChI=1S/C12H13N3O3S/c1-8-4-11(16)10(15-14-8)5-18-12(17)3-2-9-6-19-7-13-9/h4,6-7H,2-3,5H2,1H3,(H,14,16)
InChIKeyXAYBERIUKXHLBR-UHFFFAOYSA-N
XLogP1.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate (CID 166183018) is (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate is Cc1cc(=O)c(COC(=O)CCc2cscn2)n[nH]1.
What is the InChIKey of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate?
The InChIKey is XAYBERIUKXHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-4-11(16)10(15-14-8)5-18-12(17)3-2-9-6-19-7-13-9/h4,6-7H,2-3,5H2,1H3,(H,14,16).
What are the key properties of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate?
(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate has a molecular weight of 279.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 3-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 166183018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).