2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one

C17H16BrNO2S — CID 71511614

IUPAC2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)CSC1c1cccc(CBr)c1
InChIInChI=1S/C17H16BrNO2S/c1-21-15-8-3-2-7-14(15)19-16(20)11-22-17(19)13-6-4-5-12(9-13)10-18/h2-9,17H,10-11H2,1H3
InChIKeyAAODJDXVXQLFHO-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one

2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 71511614) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID71511614
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC Name2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)CSC1c1cccc(CBr)c1
InChIInChI=1S/C17H16BrNO2S/c1-21-15-8-3-2-7-14(15)19-16(20)11-22-17(19)13-6-4-5-12(9-13)10-18/h2-9,17H,10-11H2,1H3
InChIKeyAAODJDXVXQLFHO-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one (CID 71511614) is 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)CSC1c1cccc(CBr)c1.
What is the InChIKey of 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is AAODJDXVXQLFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c1-21-15-8-3-2-7-14(15)19-16(20)11-22-17(19)13-6-4-5-12(9-13)10-18/h2-9,17H,10-11H2,1H3.
What are the key properties of 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one?
2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 378.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)phenyl]-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71511614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).