2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one

C20H15BrF3NO4S — CID 87150990

IUPAC2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(C2=COC(c3cccc(Br)c3)O2)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15BrF3NO4S/c21-14-3-1-2-13(8-14)19-27-10-16(28-19)18-25(17(26)11-30-18)9-12-4-6-15(7-5-12)29-20(22,23)24/h1-8,10,18-19H,9,11H2
InChIKeyZKVZQFZIUYORCI-UHFFFAOYSA-N
MW502.31 g/mol
LogP5.34
Rot. Bonds5

About 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one

2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 87150990) has the molecular formula C20H15BrF3NO4S and a molecular weight of 502.31 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID87150990
Molecular FormulaC20H15BrF3NO4S
Molecular Weight502.31 g/mol
Exact Mass500.99
IUPAC Name2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(C2=COC(c3cccc(Br)c3)O2)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15BrF3NO4S/c21-14-3-1-2-13(8-14)19-27-10-16(28-19)18-25(17(26)11-30-18)9-12-4-6-15(7-5-12)29-20(22,23)24/h1-8,10,18-19H,9,11H2
InChIKeyZKVZQFZIUYORCI-UHFFFAOYSA-N
XLogP5.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3749516
3-[[4-(dimethylamino)phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3860254
3-ethyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3304214
3-(2,2,2-trifluoroethyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3688527
2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetamide
CID 87994774
3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 21103369
2-(3-bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
CID 3364686
3-[2-(cyclohexen-1-yl)ethyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 21103355
(2S)-3-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925536
3-[[4-(dimethylamino)phenyl]methyl]-2-(3-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3836068
3-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one (CID 87150990) is 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one is O=C1CSC(C2=COC(c3cccc(Br)c3)O2)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is ZKVZQFZIUYORCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO4S/c21-14-3-1-2-13(8-14)19-27-10-16(28-19)18-25(17(26)11-30-18)9-12-4-6-15(7-5-12)29-20(22,23)24/h1-8,10,18-19H,9,11H2.
What are the key properties of 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 502.31 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1,3-dioxol-4-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 87150990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).