3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one

C14H18BrNO4S — CID 19075728

IUPAC3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1cc(C2SCC(=O)N2CCBr)cc(OC)c1OC
InChIInChI=1S/C14H18BrNO4S/c1-18-10-6-9(7-11(19-2)13(10)20-3)14-16(5-4-15)12(17)8-21-14/h6-7,14H,4-5,8H2,1-3H3
InChIKeyCHTUZCILHCHDFL-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.68
Rot. Bonds6

About 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one

3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 19075728) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID19075728
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1cc(C2SCC(=O)N2CCBr)cc(OC)c1OC
InChIInChI=1S/C14H18BrNO4S/c1-18-10-6-9(7-11(19-2)13(10)20-3)14-16(5-4-15)12(17)8-21-14/h6-7,14H,4-5,8H2,1-3H3
InChIKeyCHTUZCILHCHDFL-UHFFFAOYSA-N
XLogP2.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one (CID 19075728) is 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one is COc1cc(C2SCC(=O)N2CCBr)cc(OC)c1OC.
What is the InChIKey of 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is CHTUZCILHCHDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-18-10-6-9(7-11(19-2)13(10)20-3)14-16(5-4-15)12(17)8-21-14/h6-7,14H,4-5,8H2,1-3H3.
What are the key properties of 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 376.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19075728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).