(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C14H8F3N3O2S — CID 87520341

IUPAC(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2C(F)(F)F)S1
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)11-8(6-10-12(21)18-13(22)23-10)7-20(19-11)9-4-2-1-3-5-9/h1-7H,(H,18,21,22)/b10-6-
InChIKeyQYZYQXIUJMOVOO-POHAHGRESA-N
MW339.30 g/mol
LogP3.21
Rot. Bonds2

About (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87520341) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87520341
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2C(F)(F)F)S1
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)11-8(6-10-12(21)18-13(22)23-10)7-20(19-11)9-4-2-1-3-5-9/h1-7H,(H,18,21,22)/b10-6-
InChIKeyQYZYQXIUJMOVOO-POHAHGRESA-N
XLogP3.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173098079
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4315391
(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87519950
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-fluorophenyl)imino-1,3-thiazolidin-2-one
CID 135782208
(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6192716
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473968
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973399
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 3390592
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2003997
3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid
CID 59122793
5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473983
(5Z)-5-[(2-phenyltriazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 57489701

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87520341) is (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2C(F)(F)F)S1.
What is the InChIKey of (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QYZYQXIUJMOVOO-POHAHGRESA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c15-14(16,17)11-8(6-10-12(21)18-13(22)23-10)7-20(19-11)9-4-2-1-3-5-9/h1-7H,(H,18,21,22)/b10-6-.
What are the key properties of (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87520341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).