2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C13H15Cl2NO4S — CID 65059584

IUPAC2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)cc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15Cl2NO4S/c14-10-3-9(4-11(15)5-10)6-16(7-13(17)18)12-1-2-21(19,20)8-12/h3-5,12H,1-2,6-8H2,(H,17,18)
InChIKeyBZHPHXCWEHGWQC-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.07
Rot. Bonds5

About 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 65059584) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID65059584
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)cc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15Cl2NO4S/c14-10-3-9(4-11(15)5-10)6-16(7-13(17)18)12-1-2-21(19,20)8-12/h3-5,12H,1-2,6-8H2,(H,17,18)
InChIKeyBZHPHXCWEHGWQC-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116307
N-[2-(3,5-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51127064

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 65059584) is 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(Cc1cc(Cl)cc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is BZHPHXCWEHGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c14-10-3-9(4-11(15)5-10)6-16(7-13(17)18)12-1-2-21(19,20)8-12/h3-5,12H,1-2,6-8H2,(H,17,18).
What are the key properties of 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 352.24 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 65059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).