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

C18H17BrFNO3S — CID 3754333

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)c(C2SCC(=O)N2Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C18H17BrFNO3S/c1-23-15-7-13(14(19)8-16(15)24-2)18-21(17(22)10-25-18)9-11-4-3-5-12(20)6-11/h3-8,18H,9-10H2,1-2H3
InChIKeyXIQGDHFEZGZDPZ-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.38
Rot. Bonds5

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

2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 3754333) has the molecular formula C18H17BrFNO3S and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID3754333
Molecular FormulaC18H17BrFNO3S
Molecular Weight426.31 g/mol
Exact Mass425.01
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)c(C2SCC(=O)N2Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C18H17BrFNO3S/c1-23-15-7-13(14(19)8-16(15)24-2)18-21(17(22)10-25-18)9-11-4-3-5-12(20)6-11/h3-8,18H,9-10H2,1-2H3
InChIKeyXIQGDHFEZGZDPZ-UHFFFAOYSA-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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Related Compounds

3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 2860044
2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2561557
2-(3,4-Dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 2860695
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231433
N-[(6-bromo-3-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyp henyl)ethyl]acetamide
CID 1257616
3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 2881828
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
CID 6616100
(2r)-3-Benzyl-2-(2-Bromo-4-Hydroxy-5-Methoxyphenyl)-1,3-Thiazolidin-4-One
CID 44201390
3-(3-Fluorophenethyl)-2-(4-hydroxy-3-methoxyphenyl) thiazolidin-4-one
CID 177821565
2-(3,4-Dimethoxyphenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one
CID 2860272
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one
CID 4194189
(5-bromo-4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenoxy)acetic acid
CID 1231435

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one (CID 3754333) is 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one is COc1cc(Br)c(C2SCC(=O)N2Cc2cccc(F)c2)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is XIQGDHFEZGZDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3S/c1-23-15-7-13(14(19)8-16(15)24-2)18-21(17(22)10-25-18)9-11-4-3-5-12(20)6-11/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)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 2-(2-bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3754333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).