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

C10H10ClN3O2S — CID 43138463

IUPAC2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCc2nc(CCl)cs2)[nH]1
InChIInChI=1S/C10H10ClN3O2S/c11-5-7-6-17-9(12-7)3-4-14-10(16)2-1-8(15)13-14/h1-2,6H,3-5H2,(H,13,15)
InChIKeyCJLMWJUHYQIOGF-UHFFFAOYSA-N
MW271.73 g/mol
LogP0.97
Rot. Bonds4

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

2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione (PubChem CID 43138463) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione
PubChem CID43138463
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCc2nc(CCl)cs2)[nH]1
InChIInChI=1S/C10H10ClN3O2S/c11-5-7-6-17-9(12-7)3-4-14-10(16)2-1-8(15)13-14/h1-2,6H,3-5H2,(H,13,15)
InChIKeyCJLMWJUHYQIOGF-UHFFFAOYSA-N
XLogP0.97
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 50.97
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-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione (CID 43138463) is 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CCc2nc(CCl)cs2)[nH]1.
What is the InChIKey of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione?
The InChIKey is CJLMWJUHYQIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S/c11-5-7-6-17-9(12-7)3-4-14-10(16)2-1-8(15)13-14/h1-2,6H,3-5H2,(H,13,15).
What are the key properties of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione?
2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione has a molecular weight of 271.73 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43138463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).