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

C21H22FN3O2S — CID 9032995

IUPAC(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C21H22FN3O2S/c1-12-16(13(2)25(24-12)15-8-6-14(22)7-9-15)10-17-20(27)23-19(28-17)11-18(26)21(3,4)5/h6-11H,1-5H3,(H,23,27)/b17-10-,19-11-
InChIKeyGVKTYSNOFQDYAV-QDTGDTQYSA-N
MW399.49 g/mol
LogP2.60
Rot. Bonds3

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

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 9032995) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID9032995
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C21H22FN3O2S/c1-12-16(13(2)25(24-12)15-8-6-14(22)7-9-15)10-17-20(27)23-19(28-17)11-18(26)21(3,4)5/h6-11H,1-5H3,(H,23,27)/b17-10-,19-11-
InChIKeyGVKTYSNOFQDYAV-QDTGDTQYSA-N
XLogP2.60
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 9032995) is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O.
What is the InChIKey of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GVKTYSNOFQDYAV-QDTGDTQYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-12-16(13(2)25(24-12)15-8-6-14(22)7-9-15)10-17-20(27)23-19(28-17)11-18(26)21(3,4)5/h6-11H,1-5H3,(H,23,27)/b17-10-,19-11-.
What are the key properties of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 399.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).