4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one

C11H11ClN4OS — CID 114435077

IUPAC4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCc2nccs2)c(Cl)c1=O
InChIInChI=1S/C11H11ClN4OS/c1-2-4-16-11(17)10(12)8(6-15-16)14-7-9-13-3-5-18-9/h2-3,5-6,14H,1,4,7H2
InChIKeyRVGIVBRMPJEJJS-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.15
Rot. Bonds5

About 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one

4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one (PubChem CID 114435077) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
PubChem CID114435077
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCc2nccs2)c(Cl)c1=O
InChIInChI=1S/C11H11ClN4OS/c1-2-4-16-11(17)10(12)8(6-15-16)14-7-9-13-3-5-18-9/h2-3,5-6,14H,1,4,7H2
InChIKeyRVGIVBRMPJEJJS-UHFFFAOYSA-N
XLogP2.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one (CID 114435077) is 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one is C=CCn1ncc(NCc2nccs2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one?
The InChIKey is RVGIVBRMPJEJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-2-4-16-11(17)10(12)8(6-15-16)14-7-9-13-3-5-18-9/h2-3,5-6,14H,1,4,7H2.
What are the key properties of 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one has a molecular weight of 282.76 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114435077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).