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

C23H21F2NO2S — CID 8716152

IUPAC(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C\c2cccc(F)c2)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C23H21F2NO2S/c1-23(2,3)20(27)13-21-26(14-16-8-4-5-10-18(16)25)22(28)19(29-21)12-15-7-6-9-17(24)11-15/h4-13H,14H2,1-3H3/b19-12-,21-13-
InChIKeyRPJLSFAIEZKNBM-FEQHTUGKSA-N
MW413.49 g/mol
LogP3.46
Rot. Bonds4

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

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8716152) has the molecular formula C23H21F2NO2S and a molecular weight of 413.49 g/mol. Its IUPAC name is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8716152
Molecular FormulaC23H21F2NO2S
Molecular Weight413.49 g/mol
Exact Mass413.13
IUPAC Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C\c2cccc(F)c2)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C23H21F2NO2S/c1-23(2,3)20(27)13-21-26(14-16-8-4-5-10-18(16)25)22(28)19(29-21)12-15-7-6-9-17(24)11-15/h4-13H,14H2,1-3H3/b19-12-,21-13-
InChIKeyRPJLSFAIEZKNBM-FEQHTUGKSA-N
XLogP3.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 8716152) is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\s/c(=C\c2cccc(F)c2)c(=O)n1Cc1ccccc1F.
What is the InChIKey of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RPJLSFAIEZKNBM-FEQHTUGKSA-N. The full InChI is InChI=1S/C23H21F2NO2S/c1-23(2,3)20(27)13-21-26(14-16-8-4-5-10-18(16)25)22(28)19(29-21)12-15-7-6-9-17(24)11-15/h4-13H,14H2,1-3H3/b19-12-,21-13-.
What are the key properties of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 413.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8716152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).