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

C9H10BrNO3S2 — CID 79875108

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cc(Br)cs2)S1(=O)=O
InChIInChI=1S/C9H10BrNO3S2/c1-9(2)8(12)11(16(9,13)14)4-7-3-6(10)5-15-7/h3,5H,4H2,1-2H3
InChIKeyHBYIYKCIOKVJGE-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.96
Rot. Bonds2

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

2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79875108) has the molecular formula C9H10BrNO3S2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79875108
Molecular FormulaC9H10BrNO3S2
Molecular Weight324.22 g/mol
Exact Mass322.93
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cc(Br)cs2)S1(=O)=O
InChIInChI=1S/C9H10BrNO3S2/c1-9(2)8(12)11(16(9,13)14)4-7-3-6(10)5-15-7/h3,5H,4H2,1-2H3
InChIKeyHBYIYKCIOKVJGE-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64880927
2-[(4-bromothiophen-2-yl)methyl]-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 113369036
1-[(4-bromothiophen-2-yl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
CID 64875367
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
CID 130831781
1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677218
5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 79886767
1-[(4-bromothiophen-2-yl)methyl]-3,3-diethylpiperazine-2,5-dione
CID 64883318
1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione
CID 76918781
1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64875485
3-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
CID 55236457
2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271134
2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 112646378

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79875108) is 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2cc(Br)cs2)S1(=O)=O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HBYIYKCIOKVJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S2/c1-9(2)8(12)11(16(9,13)14)4-7-3-6(10)5-15-7/h3,5H,4H2,1-2H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 324.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79875108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).