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

C20H19ClFN3O2S — CID 3401687

IUPAC5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C20H19ClFN3O2S/c1-11-14(18(21)25(24-11)13-7-5-12(22)6-8-13)9-15-19(27)23-17(28-15)10-16(26)20(2,3)4/h5-10H,1-4H3,(H,23,27)
InChIKeyLQYDKXLITGHTRN-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.95
Rot. Bonds3

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

5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 3401687) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID3401687
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C20H19ClFN3O2S/c1-11-14(18(21)25(24-11)13-7-5-12(22)6-8-13)9-15-19(27)23-17(28-15)10-16(26)20(2,3)4/h5-10H,1-4H3,(H,23,27)
InChIKeyLQYDKXLITGHTRN-UHFFFAOYSA-N
XLogP2.95
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 98687823
(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 9034839
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 7973041
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 7946950
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 74766269
2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4849580
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
2-(3,3-dimethyl-2-oxobutylidene)-5-[(9-ethylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 4790745

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 3401687) is 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O.
What is the InChIKey of 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is LQYDKXLITGHTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-11-14(18(21)25(24-11)13-7-5-12(22)6-8-13)9-15-19(27)23-17(28-15)10-16(26)20(2,3)4/h5-10H,1-4H3,(H,23,27).
What are the key properties of 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 419.91 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).