4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one

C15H19NO4S — CID 79873220

IUPAC4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one
SMILESCc1cc(C)c(C(=O)CN2C(=O)C(C)(C)S2(=O)=O)cc1C
InChIInChI=1S/C15H19NO4S/c1-9-6-11(3)12(7-10(9)2)13(17)8-16-14(18)15(4,5)21(16,19)20/h6-7H,8H2,1-5H3
InChIKeyHKGQNTNCAZAMND-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.75
Rot. Bonds3

About 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one

4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one (PubChem CID 79873220) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one
PubChem CID79873220
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one
SMILESCc1cc(C)c(C(=O)CN2C(=O)C(C)(C)S2(=O)=O)cc1C
InChIInChI=1S/C15H19NO4S/c1-9-6-11(3)12(7-10(9)2)13(17)8-16-14(18)15(4,5)21(16,19)20/h6-7H,8H2,1-5H3
InChIKeyHKGQNTNCAZAMND-UHFFFAOYSA-N
XLogP1.75
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one (CID 79873220) is 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one is Cc1cc(C)c(C(=O)CN2C(=O)C(C)(C)S2(=O)=O)cc1C.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one?
The InChIKey is HKGQNTNCAZAMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-6-11(3)12(7-10(9)2)13(17)8-16-14(18)15(4,5)21(16,19)20/h6-7H,8H2,1-5H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one has a molecular weight of 309.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,1-dioxo-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thiazetidin-3-one is sourced from PubChem (CID 79873220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).