methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate

C12H13ClN4O3S — CID 114434598

IUPACmethyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2nc(C)cs2)c(Cl)c1=O
InChIInChI=1S/C12H13ClN4O3S/c1-7-6-21-9(16-7)4-14-8-3-15-17(5-10(18)20-2)12(19)11(8)13/h3,6,14H,4-5H2,1-2H3
InChIKeyBWEHZSXNOQAACM-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.45
Rot. Bonds5

About methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114434598) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114434598
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Namemethyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2nc(C)cs2)c(Cl)c1=O
InChIInChI=1S/C12H13ClN4O3S/c1-7-6-21-9(16-7)4-14-8-3-15-17(5-10(18)20-2)12(19)11(8)13/h3,6,14H,4-5H2,1-2H3
InChIKeyBWEHZSXNOQAACM-UHFFFAOYSA-N
XLogP1.45
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

4-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114434597
4-chloro-2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one
CID 113222227
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
CID 114434210
methyl 2-[5-chloro-4-(1,2-oxazol-3-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114440597
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114630143
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate (CID 114434598) is methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2nc(C)cs2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is BWEHZSXNOQAACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-7-6-21-9(16-7)4-14-8-3-15-17(5-10(18)20-2)12(19)11(8)13/h3,6,14H,4-5H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 328.78 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114434598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).