2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid

C13H14INO5S — CID 60845907

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(I)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14INO5S/c14-10-3-1-2-9(6-10)13(18)15(7-12(16)17)11-4-5-21(19,20)8-11/h1-3,6,11H,4-5,7-8H2,(H,16,17)
InChIKeyOCZDMELGGQJEDR-UHFFFAOYSA-N
MW423.23 g/mol
LogP1.01
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid (PubChem CID 60845907) has the molecular formula C13H14INO5S and a molecular weight of 423.23 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
PubChem CID60845907
Molecular FormulaC13H14INO5S
Molecular Weight423.23 g/mol
Exact Mass422.96
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(I)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14INO5S/c14-10-3-1-2-9(6-10)13(18)15(7-12(16)17)11-4-5-21(19,20)8-11/h1-3,6,11H,4-5,7-8H2,(H,16,17)
InChIKeyOCZDMELGGQJEDR-UHFFFAOYSA-N
XLogP1.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid 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

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(2-amino-2-oxoethyl)-N-cyclopentyl-3-iodobenzamide
CID 47212490
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid (CID 60845907) is 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid is O=C(O)CN(C(=O)c1cccc(I)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid?
The InChIKey is OCZDMELGGQJEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO5S/c14-10-3-1-2-9(6-10)13(18)15(7-12(16)17)11-4-5-21(19,20)8-11/h1-3,6,11H,4-5,7-8H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid has a molecular weight of 423.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid is sourced from PubChem (CID 60845907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).