3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C11H8BrNO3S — CID 3810884

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO3S/c12-8-3-1-7(2-4-8)9(14)5-13-10(15)6-17-11(13)16/h1-4H,5-6H2
InChIKeyJGERYDQMWNFXFR-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.33
Rot. Bonds3

About 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3810884) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID3810884
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO3S/c12-8-3-1-7(2-4-8)9(14)5-13-10(15)6-17-11(13)16/h1-4H,5-6H2
InChIKeyJGERYDQMWNFXFR-UHFFFAOYSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 3810884) is 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JGERYDQMWNFXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c12-8-3-1-7(2-4-8)9(14)5-13-10(15)6-17-11(13)16/h1-4H,5-6H2.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 314.16 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3810884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).