2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

C17H11INO4S- — CID 4653975

IUPAC2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1SC1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C17H12INO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)/p-1
InChIKeyAXCSSGFAMMVEMR-UHFFFAOYSA-M
MW452.25 g/mol
LogP2.08
Rot. Bonds4

About 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 4653975) has the molecular formula C17H11INO4S- and a molecular weight of 452.25 g/mol. Its IUPAC name is 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
PubChem CID4653975
Molecular FormulaC17H11INO4S-
Molecular Weight452.25 g/mol
Exact Mass451.95
IUPAC Name2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1SC1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C17H12INO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)/p-1
InChIKeyAXCSSGFAMMVEMR-UHFFFAOYSA-M
XLogP2.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99122418
2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (CID 4653975) is 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is O=C([O-])c1ccccc1SC1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is AXCSSGFAMMVEMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12INO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)/p-1.
What are the key properties of 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 452.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 4653975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).