(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one

C18H17BrFNO3S — CID 44589285

IUPAC(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(CN2C(=O)CS[C@@H]2c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C18H17BrFNO3S/c1-23-13-4-6-16(24-2)12(7-13)9-21-17(22)10-25-18(21)11-3-5-15(20)14(19)8-11/h3-8,18H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyWHNXOEMYTQFDEH-GOSISDBHSA-N
MW426.31 g/mol
LogP4.38
Rot. Bonds5

About (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one

(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 44589285) has the molecular formula C18H17BrFNO3S and a molecular weight of 426.31 g/mol. Its IUPAC name is (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID44589285
Molecular FormulaC18H17BrFNO3S
Molecular Weight426.31 g/mol
Exact Mass425.01
IUPAC Name(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(CN2C(=O)CS[C@@H]2c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C18H17BrFNO3S/c1-23-13-4-6-16(24-2)12(7-13)9-21-17(22)10-25-18(21)11-3-5-15(20)14(19)8-11/h3-8,18H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyWHNXOEMYTQFDEH-GOSISDBHSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one (CID 44589285) is (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one is COc1ccc(OC)c(CN2C(=O)CS[C@@H]2c2ccc(F)c(Br)c2)c1.
What is the InChIKey of (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is WHNXOEMYTQFDEH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17BrFNO3S/c1-23-13-4-6-16(24-2)12(7-13)9-21-17(22)10-25-18(21)11-3-5-15(20)14(19)8-11/h3-8,18H,9-10H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one?
(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 426.31 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 44589285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).