4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C25H17BrN2O7S — CID 21170501

IUPAC4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c(C(=O)O)c1
InChIInChI=1S/C25H17BrN2O7S/c26-14-2-6-16(7-3-14)28-21(29)12-20(23(28)31)36-17-8-4-15(5-9-17)27-22(30)18-10-1-13(24(32)33)11-19(18)25(34)35/h1-11,20H,12H2,(H,27,30)(H,32,33)(H,34,35)
InChIKeyZVINZUJWJKIXEB-UHFFFAOYSA-N
MW569.39 g/mol
LogP4.52
Rot. Bonds7

About 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 21170501) has the molecular formula C25H17BrN2O7S and a molecular weight of 569.39 g/mol. Its IUPAC name is 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID21170501
Molecular FormulaC25H17BrN2O7S
Molecular Weight569.39 g/mol
Exact Mass567.99
IUPAC Name4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c(C(=O)O)c1
InChIInChI=1S/C25H17BrN2O7S/c26-14-2-6-16(7-3-14)28-21(29)12-20(23(28)31)36-17-8-4-15(5-9-17)27-22(30)18-10-1-13(24(32)33)11-19(18)25(34)35/h1-11,20H,12H2,(H,27,30)(H,32,33)(H,34,35)
InChIKeyZVINZUJWJKIXEB-UHFFFAOYSA-N
XLogP4.52
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.39
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 21170501) is 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)c(C(=O)O)c1.
What is the InChIKey of 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZVINZUJWJKIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O7S/c26-14-2-6-16(7-3-14)28-21(29)12-20(23(28)31)36-17-8-4-15(5-9-17)27-22(30)18-10-1-13(24(32)33)11-19(18)25(34)35/h1-11,20H,12H2,(H,27,30)(H,32,33)(H,34,35).
What are the key properties of 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 569.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21170501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).