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

C14H17ClN4OS — CID 114434846

IUPAC4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2sc(C)nc2C)c(Cl)c1=O
InChIInChI=1S/C14H17ClN4OS/c1-5-6-19-14(20)12(15)11(7-16-19)18-9(3)13-8(2)17-10(4)21-13/h5,7,9,18H,1,6H2,2-4H3
InChIKeyMXLZMCWVGUICDM-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.33
Rot. Bonds5

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

4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114434846) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114434846
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2sc(C)nc2C)c(Cl)c1=O
InChIInChI=1S/C14H17ClN4OS/c1-5-6-19-14(20)12(15)11(7-16-19)18-9(3)13-8(2)17-10(4)21-13/h5,7,9,18H,1,6H2,2-4H3
InChIKeyMXLZMCWVGUICDM-UHFFFAOYSA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.33
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-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114431890
4-chloro-2-prop-2-enyl-5-(1-pyridin-4-ylethylamino)pyridazin-3-one
CID 114433289
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436426
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 106048413
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-bromo-5-[1-(5-methylthiophen-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435577
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-bromo-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114438791

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114434846) is 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)c2sc(C)nc2C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is MXLZMCWVGUICDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-5-6-19-14(20)12(15)11(7-16-19)18-9(3)13-8(2)17-10(4)21-13/h5,7,9,18H,1,6H2,2-4H3.
What are the key properties of 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 324.84 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114434846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).