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

C12H13NO4S — CID 168671487

IUPAC2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2CC(CS)CC2=O)ccc1O
InChIInChI=1S/C12H13NO4S/c14-10-2-1-8(4-9(10)12(16)17)13-5-7(6-18)3-11(13)15/h1-2,4,7,14,18H,3,5-6H2,(H,16,17)
InChIKeyBFMVKHLLFLFCJE-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.37
Rot. Bonds3

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

2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168671487) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168671487
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2CC(CS)CC2=O)ccc1O
InChIInChI=1S/C12H13NO4S/c14-10-2-1-8(4-9(10)12(16)17)13-5-7(6-18)3-11(13)15/h1-2,4,7,14,18H,3,5-6H2,(H,16,17)
InChIKeyBFMVKHLLFLFCJE-UHFFFAOYSA-N
XLogP1.37
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
CID 168659844
4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672081
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669946
1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50873913
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168671487) is 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(N2CC(CS)CC2=O)ccc1O.
What is the InChIKey of 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is BFMVKHLLFLFCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-10-2-1-8(4-9(10)12(16)17)13-5-7(6-18)3-11(13)15/h1-2,4,7,14,18H,3,5-6H2,(H,16,17).
What are the key properties of 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168671487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).