2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C18H14N2O6S — CID 2879220

IUPAC2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O6S/c1-10-6-7-12(13(8-10)20(25)26)19-16(21)9-15(17(19)22)27-14-5-3-2-4-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)
InChIKeyFPTHAWWRKWQGQR-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2879220) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2879220
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O6S/c1-10-6-7-12(13(8-10)20(25)26)19-16(21)9-15(17(19)22)27-14-5-3-2-4-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)
InChIKeyFPTHAWWRKWQGQR-UHFFFAOYSA-N
XLogP3.03
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
2-{[1-(2-Ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2872651
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-{[1-(3,5-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
CID 2826435
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid
CID 2870194
3-(5-{4-Nitrobenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoic acid
CID 1641724
2-{[1-(3-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2906569
2-{[1-(2,3-Dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2865357
2-{[1-(2,4-Dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2870548
2-{[1-(4-Fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2891838

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2879220) is 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is FPTHAWWRKWQGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S/c1-10-6-7-12(13(8-10)20(25)26)19-16(21)9-15(17(19)22)27-14-5-3-2-4-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24).
What are the key properties of 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 386.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2879220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).