4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one

C13H15ClN4OS — CID 106048413

IUPAC4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2csc(C)n2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4OS/c1-3-6-18-13(19)12(14)11(7-16-18)15-5-4-10-8-20-9(2)17-10/h3,7-8,15H,1,4-6H2,2H3
InChIKeyVFDCJUKUFIFEQT-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.50
Rot. Bonds6

About 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106048413) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID106048413
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2csc(C)n2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4OS/c1-3-6-18-13(19)12(14)11(7-16-18)15-5-4-10-8-20-9(2)17-10/h3,7-8,15H,1,4-6H2,2H3
InChIKeyVFDCJUKUFIFEQT-UHFFFAOYSA-N
XLogP2.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435044
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750
4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114434846
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114438509
5-(but-3-enylamino)-4-chloro-2-propylpyridazin-3-one
CID 114442009

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 106048413) is 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCc2csc(C)n2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is VFDCJUKUFIFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-3-6-18-13(19)12(14)11(7-16-18)15-5-4-10-8-20-9(2)17-10/h3,7-8,15H,1,4-6H2,2H3.
What are the key properties of 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 310.81 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106048413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).