2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one

C17H15BrFNO2S — CID 4991992

IUPAC2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)CSC2c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H15BrFNO2S/c1-22-13-5-2-11(3-6-13)9-20-16(21)10-23-17(20)12-4-7-15(19)14(18)8-12/h2-8,17H,9-10H2,1H3
InChIKeyDNXGUUZWBXIONZ-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.37
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one

2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 4991992) has the molecular formula C17H15BrFNO2S and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID4991992
Molecular FormulaC17H15BrFNO2S
Molecular Weight396.28 g/mol
Exact Mass395.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)CSC2c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C17H15BrFNO2S/c1-22-13-5-2-11(3-6-13)9-20-16(21)10-23-17(20)12-4-7-15(19)14(18)8-12/h2-8,17H,9-10H2,1H3
InChIKeyDNXGUUZWBXIONZ-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one (CID 4991992) is 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)CSC2c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is DNXGUUZWBXIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO2S/c1-22-13-5-2-11(3-6-13)9-20-16(21)10-23-17(20)12-4-7-15(19)14(18)8-12/h2-8,17H,9-10H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one?
2-(3-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 396.28 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-bromo-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4991992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).