(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one

C20H18FNO2S2 — CID 46697117

IUPAC(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccc(F)cc3)s2)s1
InChIInChI=1S/C20H18FNO2S2/c1-20(2,3)17(23)11-18-22-19(24)16(26-18)10-14-8-9-15(25-14)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,22,24)/b16-10+,18-11+
InChIKeyOFRQNOIRJFBQCD-IRYLMLMTSA-N
MW387.50 g/mol
LogP3.53
Rot. Bonds3

About (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 46697117) has the molecular formula C20H18FNO2S2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID46697117
Molecular FormulaC20H18FNO2S2
Molecular Weight387.50 g/mol
Exact Mass387.08
IUPAC Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccc(F)cc3)s2)s1
InChIInChI=1S/C20H18FNO2S2/c1-20(2,3)17(23)11-18-22-19(24)16(26-18)10-14-8-9-15(25-14)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,22,24)/b16-10+,18-11+
InChIKeyOFRQNOIRJFBQCD-IRYLMLMTSA-N
XLogP3.53
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 46697117) is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccc(F)cc3)s2)s1.
What is the InChIKey of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OFRQNOIRJFBQCD-IRYLMLMTSA-N. The full InChI is InChI=1S/C20H18FNO2S2/c1-20(2,3)17(23)11-18-22-19(24)16(26-18)10-14-8-9-15(25-14)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,22,24)/b16-10+,18-11+.
What are the key properties of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 387.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 46697117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).