2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline

C9H11BrN2O2S — CID 82864339

IUPAC2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
SMILESNc1ccc(N2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C9H11BrN2O2S/c10-8-6-7(2-3-9(8)11)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2
InChIKeyCORQWGAAGXXYDB-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.57
Rot. Bonds1

About 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline

2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline (PubChem CID 82864339) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
PubChem CID82864339
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Name2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
SMILESNc1ccc(N2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C9H11BrN2O2S/c10-8-6-7(2-3-9(8)11)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2
InChIKeyCORQWGAAGXXYDB-UHFFFAOYSA-N
XLogP1.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
The IUPAC name of 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline (CID 82864339) is 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline.
What is the SMILES notation for 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
The canonical SMILES for 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline is Nc1ccc(N2CCCS2(=O)=O)cc1Br.
What is the InChIKey of 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
The InChIKey is CORQWGAAGXXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c10-8-6-7(2-3-9(8)11)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2.
What are the key properties of 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline?
2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline has a molecular weight of 291.17 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline is sourced from PubChem (CID 82864339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).