2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H13ClN2O3S — CID 79887024

IUPAC2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(Cl)c(N)c2)S1(=O)=O
InChIInChI=1S/C11H13ClN2O3S/c1-11(2)10(15)14(18(11,16)17)6-7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3
InChIKeyHGIXHFOJRAHINS-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.37
Rot. Bonds2

About 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887024) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887024
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(Cl)c(N)c2)S1(=O)=O
InChIInChI=1S/C11H13ClN2O3S/c1-11(2)10(15)14(18(11,16)17)6-7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3
InChIKeyHGIXHFOJRAHINS-UHFFFAOYSA-N
XLogP1.37
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886511
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione
CID 66084854
1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62927376
3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769163
2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104514008
2-[(3-amino-4-chlorophenyl)methyl]pyridazin-3-one
CID 62848712
2-chloro-5-(methoxymethyl)aniline
CID 43349916
2-chloro-5-(methylsulfanylmethyl)aniline
CID 54594216
1-[(3-amino-4-chlorophenyl)methyl]-3H-indol-2-one
CID 43349881
2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875108
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887024) is 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2ccc(Cl)c(N)c2)S1(=O)=O.
What is the InChIKey of 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HGIXHFOJRAHINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-11(2)10(15)14(18(11,16)17)6-7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3.
What are the key properties of 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 288.76 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).