2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid

C18H12F3NO4S — CID 2870194

IUPAC2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)
InChIKeyUIAHBWHJZBKBPH-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.83
Rot. Bonds4

About 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid

2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2870194) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2870194
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)
InChIKeyUIAHBWHJZBKBPH-UHFFFAOYSA-N
XLogP3.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.83
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

CFTR(inh)-172
CID 504670
5-((4-Carboxyphenyl)methylene)-2-thioxo-3-((3-trifluoromethyl)phenyl-4-thiazolidinone
CID 1554208
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
3-(3-Oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 25181200
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid (CID 2870194) is 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is UIAHBWHJZBKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c19-18(20,21)10-4-3-5-11(8-10)22-15(23)9-14(16(22)24)27-13-7-2-1-6-12(13)17(25)26/h1-8,14H,9H2,(H,25,26).
What are the key properties of 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid?
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 395.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2870194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).