2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H10ClN3O3S — CID 104514008

IUPAC2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(Cl)nn2)S1(=O)=O
InChIInChI=1S/C9H10ClN3O3S/c1-9(2)8(14)13(17(9,15)16)5-6-3-4-7(10)12-11-6/h3-4H,5H2,1-2H3
InChIKeyGSBZKGCBQRRSGY-UHFFFAOYSA-N
MW275.72 g/mol
LogP0.58
Rot. Bonds2

About 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104514008) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104514008
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Name2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(Cl)nn2)S1(=O)=O
InChIInChI=1S/C9H10ClN3O3S/c1-9(2)8(14)13(17(9,15)16)5-6-3-4-7(10)12-11-6/h3-4H,5H2,1-2H3
InChIKeyGSBZKGCBQRRSGY-UHFFFAOYSA-N
XLogP0.58
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104514008) is 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2ccc(Cl)nn2)S1(=O)=O.
What is the InChIKey of 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is GSBZKGCBQRRSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c1-9(2)8(14)13(17(9,15)16)5-6-3-4-7(10)12-11-6/h3-4H,5H2,1-2H3.
What are the key properties of 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 275.72 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104514008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).