3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

C23H19Cl2F2NO2S — CID 3999740

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)C=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H19Cl2F2NO2S/c1-23(2,3)20(29)11-21-28(12-13-7-8-14(26)9-17(13)25)22(30)19(31-21)10-15-16(24)5-4-6-18(15)27/h4-11H,12H2,1-3H3
InChIKeyAPZKFHPIYGRLRE-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.77
Rot. Bonds4

About 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 3999740) has the molecular formula C23H19Cl2F2NO2S and a molecular weight of 482.38 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID3999740
Molecular FormulaC23H19Cl2F2NO2S
Molecular Weight482.38 g/mol
Exact Mass481.05
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)C=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H19Cl2F2NO2S/c1-23(2,3)20(29)11-21-28(12-13-7-8-14(26)9-17(13)25)22(30)19(31-21)10-15-16(24)5-4-6-18(15)27/h4-11H,12H2,1-3H3
InChIKeyAPZKFHPIYGRLRE-UHFFFAOYSA-N
XLogP4.77
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 3999740) is 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)C=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is APZKFHPIYGRLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2NO2S/c1-23(2,3)20(29)11-21-28(12-13-7-8-14(26)9-17(13)25)22(30)19(31-21)10-15-16(24)5-4-6-18(15)27/h4-11H,12H2,1-3H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 482.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3999740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).