(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C20H14F3NO3S — CID 6212690

IUPAC(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C20H14F3NO3S/c1-27-14-8-6-12(7-9-14)16(25)11-18-24-19(26)17(28-18)10-13-4-2-3-5-15(13)20(21,22)23/h2-11H,1H3,(H,24,26)/b17-10+,18-11+
InChIKeyXBEDVVAGEHYMIP-ODPUSEOTSA-N
MW405.40 g/mol
LogP2.96
Rot. Bonds4

About (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6212690) has the molecular formula C20H14F3NO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID6212690
Molecular FormulaC20H14F3NO3S
Molecular Weight405.40 g/mol
Exact Mass405.06
IUPAC Name(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C20H14F3NO3S/c1-27-14-8-6-12(7-9-14)16(25)11-18-24-19(26)17(28-18)10-13-4-2-3-5-15(13)20(21,22)23/h2-11H,1H3,(H,24,26)/b17-10+,18-11+
InChIKeyXBEDVVAGEHYMIP-ODPUSEOTSA-N
XLogP2.96
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 6212690) is (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccccc3C(F)(F)F)s2)cc1.
What is the InChIKey of (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XBEDVVAGEHYMIP-ODPUSEOTSA-N. The full InChI is InChI=1S/C20H14F3NO3S/c1-27-14-8-6-12(7-9-14)16(25)11-18-24-19(26)17(28-18)10-13-4-2-3-5-15(13)20(21,22)23/h2-11H,1H3,(H,24,26)/b17-10+,18-11+.
What are the key properties of (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6212690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).