(5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18F3NO3S2 — CID 6523240

IUPAC(5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(COc3cccc(C(F)(F)F)c3)c2)SC1=S
InChIInChI=1S/C21H18F3NO3S2/c1-3-25-19(26)18(30-20(25)29)10-13-7-8-17(27-2)14(9-13)12-28-16-6-4-5-15(11-16)21(22,23)24/h4-11H,3,12H2,1-2H3/b18-10-
InChIKeyDGMVISRPERTJQP-ZDLGFXPLSA-N
MW453.51 g/mol
LogP5.51
Rot. Bonds6

About (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6523240) has the molecular formula C21H18F3NO3S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6523240
Molecular FormulaC21H18F3NO3S2
Molecular Weight453.51 g/mol
Exact Mass453.07
IUPAC Name(5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(COc3cccc(C(F)(F)F)c3)c2)SC1=S
InChIInChI=1S/C21H18F3NO3S2/c1-3-25-19(26)18(30-20(25)29)10-13-7-8-17(27-2)14(9-13)12-28-16-6-4-5-15(11-16)21(22,23)24/h4-11H,3,12H2,1-2H3/b18-10-
InChIKeyDGMVISRPERTJQP-ZDLGFXPLSA-N
XLogP5.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6523240) is (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OC)c(COc3cccc(C(F)(F)F)c3)c2)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DGMVISRPERTJQP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H18F3NO3S2/c1-3-25-19(26)18(30-20(25)29)10-13-7-8-17(27-2)14(9-13)12-28-16-6-4-5-15(11-16)21(22,23)24/h4-11H,3,12H2,1-2H3/b18-10-.
What are the key properties of (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6523240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).