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

C13H14INO5S — CID 60845900

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccccc1I)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14INO5S/c14-11-4-2-1-3-10(11)13(18)15(7-12(16)17)9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,16,17)
InChIKeyRFWUPEGKMAVDOR-UHFFFAOYSA-N
MW423.23 g/mol
LogP1.01
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid (PubChem CID 60845900) has the molecular formula C13H14INO5S and a molecular weight of 423.23 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
PubChem CID60845900
Molecular FormulaC13H14INO5S
Molecular Weight423.23 g/mol
Exact Mass422.96
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccccc1I)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14INO5S/c14-11-4-2-1-3-10(11)13(18)15(7-12(16)17)9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,16,17)
InChIKeyRFWUPEGKMAVDOR-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'}

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Related Compounds

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
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
CID 55452976
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843658
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
CID 81116813

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid (CID 60845900) is 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid is O=C(O)CN(C(=O)c1ccccc1I)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid?
The InChIKey is RFWUPEGKMAVDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO5S/c14-11-4-2-1-3-10(11)13(18)15(7-12(16)17)9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-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)-(2-iodobenzoyl)amino]acetic acid is sourced from PubChem (CID 60845900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).