(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

C20H19BrFNO4S — CID 126146865

IUPAC(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S[C@H](Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O
InChIInChI=1S/C20H19BrFNO4S/c1-3-23-19(24)17(28-20(23)25)10-12-8-14(21)18(16(9-12)26-2)27-11-13-6-4-5-7-15(13)22/h4-9,17H,3,10-11H2,1-2H3/t17-/m1/s1
InChIKeyJLIJQUVCKLEVRK-QGZVFWFLSA-N
MW468.34 g/mol
LogP4.80
Rot. Bonds7

About (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126146865) has the molecular formula C20H19BrFNO4S and a molecular weight of 468.34 g/mol. Its IUPAC name is (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126146865
Molecular FormulaC20H19BrFNO4S
Molecular Weight468.34 g/mol
Exact Mass467.02
IUPAC Name(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S[C@H](Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O
InChIInChI=1S/C20H19BrFNO4S/c1-3-23-19(24)17(28-20(23)25)10-12-8-14(21)18(16(9-12)26-2)27-11-13-6-4-5-7-15(13)22/h4-9,17H,3,10-11H2,1-2H3/t17-/m1/s1
InChIKeyJLIJQUVCKLEVRK-QGZVFWFLSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126149088
(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126148396
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010
(5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126168926
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126146865) is (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S[C@H](Cc2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O.
What is the InChIKey of (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is JLIJQUVCKLEVRK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19BrFNO4S/c1-3-23-19(24)17(28-20(23)25)10-12-8-14(21)18(16(9-12)26-2)27-11-13-6-4-5-7-15(13)22/h4-9,17H,3,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 468.34 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).