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

C17H12BrNO4S — CID 2788904

IUPAC2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H12BrNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)
InChIKeyVHXSPZGBBNNSHL-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.57
Rot. Bonds4

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

2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2788904) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2788904
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Name2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H12BrNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)
InChIKeyVHXSPZGBBNNSHL-UHFFFAOYSA-N
XLogP3.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.57
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
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
Methyl2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]benzoate
CID 4133271
2-{[1-(3,5-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
CID 2826435
4-((4-Bromophenyl)thio)-3-(diacetylamino)benzoic acid
CID 6618895
4-[2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid
CID 44237590
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid
CID 2870194
2-{[N-(3-carboxyphenyl)carbamoyl]methylthio}benzoic acid
CID 667048
4-[2-(4-Bromo-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonyl]-benzoic acid
CID 1098901

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2788904) is 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is VHXSPZGBBNNSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23).
What are the key properties of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 406.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2788904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).