2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C18H15NO4S — CID 2906569

IUPAC2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1
InChIInChI=1S/C18H15NO4S/c1-11-5-4-6-12(9-11)19-16(20)10-15(17(19)21)24-14-8-3-2-7-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKeyORKFBYIPMPEPIJ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.12
Rot. Bonds4

About 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2906569) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2906569
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1
InChIInChI=1S/C18H15NO4S/c1-11-5-4-6-12(9-11)19-16(20)10-15(17(19)21)24-14-8-3-2-7-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKeyORKFBYIPMPEPIJ-UHFFFAOYSA-N
XLogP3.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 692331
F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
3-(4-Oxo-2-thioxothiazolidin-3-yl)benzoic acid
CID 302889
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
3-(3-Oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 25181200
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174
2-{[1-(2-Ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2872651
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2906569) is 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is Cc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is ORKFBYIPMPEPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-11-5-4-6-12(9-11)19-16(20)10-15(17(19)21)24-14-8-3-2-7-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23).
What are the key properties of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2906569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).