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

C19H17NO4S — CID 2865357

IUPAC2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1C
InChIInChI=1S/C19H17NO4S/c1-11-6-5-8-14(12(11)2)20-17(21)10-16(18(20)22)25-15-9-4-3-7-13(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)
InChIKeyIJXFTOKUAAIAOW-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.43
Rot. Bonds4

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

2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2865357) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2865357
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1C
InChIInChI=1S/C19H17NO4S/c1-11-6-5-8-14(12(11)2)20-17(21)10-16(18(20)22)25-15-9-4-3-7-13(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)
InChIKeyIJXFTOKUAAIAOW-UHFFFAOYSA-N
XLogP3.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.43
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

F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
2-{[1-(2-Ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2872651
2-{[1-(4-Methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2879220
2-{[1-(3,4-Dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}benzoic acid
CID 2906361
2-((1-(4-(Dimethylamino)phenyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 3147903
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
CID 3810088
Methyl2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]benzoate
CID 4133271
3-{[(Benzylsulfanyl)acetyl]amino}-2-methylbenzoic acid
CID 974918
2-{[1-(3,5-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
CID 2826435
3-(4-Oxo-2-phenyl-3-thiazolidinyl)benzoic acid
CID 4162720

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2865357) is 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is Cc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is IJXFTOKUAAIAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-11-6-5-8-14(12(11)2)20-17(21)10-16(18(20)22)25-15-9-4-3-7-13(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2865357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).