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

C12H12BrNO3S — CID 168672004

IUPAC3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CC(CS)CC2=O)c1
InChIInChI=1S/C12H12BrNO3S/c13-9-2-8(12(16)17)3-10(4-9)14-5-7(6-18)1-11(14)15/h2-4,7,18H,1,5-6H2,(H,16,17)
InChIKeyZNDVQWBBGPWSCT-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.43
Rot. Bonds3

About 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168672004) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168672004
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CC(CS)CC2=O)c1
InChIInChI=1S/C12H12BrNO3S/c13-9-2-8(12(16)17)3-10(4-9)14-5-7(6-18)1-11(14)15/h2-4,7,18H,1,5-6H2,(H,16,17)
InChIKeyZNDVQWBBGPWSCT-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 107579664
6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168671622

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168672004) is 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(Br)cc(N2CC(CS)CC2=O)c1.
What is the InChIKey of 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is ZNDVQWBBGPWSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-9-2-8(12(16)17)3-10(4-9)14-5-7(6-18)1-11(14)15/h2-4,7,18H,1,5-6H2,(H,16,17).
What are the key properties of 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 330.20 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).