2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C12H10INO4S — CID 43860528

IUPAC2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2cccc(I)c2)C1=O
InChIInChI=1S/C12H10INO4S/c13-7-2-1-3-8(4-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyREPTVRYZSAZDGD-UHFFFAOYSA-N
MW391.19 g/mol
LogP1.74
Rot. Bonds4

About 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 43860528) has the molecular formula C12H10INO4S and a molecular weight of 391.19 g/mol. Its IUPAC name is 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID43860528
Molecular FormulaC12H10INO4S
Molecular Weight391.19 g/mol
Exact Mass390.94
IUPAC Name2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2cccc(I)c2)C1=O
InChIInChI=1S/C12H10INO4S/c13-7-2-1-3-8(4-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyREPTVRYZSAZDGD-UHFFFAOYSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 51568509
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 27404835
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-iodophenyl)propanamide
CID 27136917
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 43860528) is 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CSC1CC(=O)N(c2cccc(I)c2)C1=O.
What is the InChIKey of 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is REPTVRYZSAZDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO4S/c13-7-2-1-3-8(4-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17).
What are the key properties of 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 391.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 43860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).