5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

C12H12INO3S — CID 168671710

IUPAC5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(I)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C12H12INO3S/c13-8-1-2-10(9(4-8)12(16)17)14-5-7(6-18)3-11(14)15/h1-2,4,7,18H,3,5-6H2,(H,16,17)
InChIKeyCFNYAKRBCKDICA-UHFFFAOYSA-N
MW377.20 g/mol
LogP2.27
Rot. Bonds3

About 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168671710) has the molecular formula C12H12INO3S and a molecular weight of 377.20 g/mol. Its IUPAC name is 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168671710
Molecular FormulaC12H12INO3S
Molecular Weight377.20 g/mol
Exact Mass376.96
IUPAC Name5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(I)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C12H12INO3S/c13-8-1-2-10(9(4-8)12(16)17)14-5-7(6-18)3-11(14)15/h1-2,4,7,18H,3,5-6H2,(H,16,17)
InChIKeyCFNYAKRBCKDICA-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672081
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
CID 168697968
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709837
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
CID 168669971
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168671710) is 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(I)ccc1N1CC(CS)CC1=O.
What is the InChIKey of 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is CFNYAKRBCKDICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3S/c13-8-1-2-10(9(4-8)12(16)17)14-5-7(6-18)3-11(14)15/h1-2,4,7,18H,3,5-6H2,(H,16,17).
What are the key properties of 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 377.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168671710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).