2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione

C11H12ClN3O2S — CID 43320570

IUPAC2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCCc2nc(CCl)cs2)[nH]1
InChIInChI=1S/C11H12ClN3O2S/c12-6-8-7-18-10(13-8)2-1-5-15-11(17)4-3-9(16)14-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyQHKGUCYUYGLXCW-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.36
Rot. Bonds5

About 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione

2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione (PubChem CID 43320570) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione
PubChem CID43320570
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCCc2nc(CCl)cs2)[nH]1
InChIInChI=1S/C11H12ClN3O2S/c12-6-8-7-18-10(13-8)2-1-5-15-11(17)4-3-9(16)14-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyQHKGUCYUYGLXCW-UHFFFAOYSA-N
XLogP1.36
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione (CID 43320570) is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CCCc2nc(CCl)cs2)[nH]1.
What is the InChIKey of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione?
The InChIKey is QHKGUCYUYGLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-6-8-7-18-10(13-8)2-1-5-15-11(17)4-3-9(16)14-15/h3-4,7H,1-2,5-6H2,(H,14,16).
What are the key properties of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione?
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione has a molecular weight of 285.76 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43320570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).