(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C21H15F2N3O2S — CID 11856766

IUPAC(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cn(-c3ccccc3)nc2-c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C21H15F2N3O2S/c1-2-25-20(27)18(29-21(25)28)10-14-12-26(17-6-4-3-5-7-17)24-19(14)13-8-15(22)11-16(23)9-13/h3-12H,2H2,1H3/b18-10+
InChIKeyQNCPIJQRGHOLCG-VCHYOVAHSA-N
MW411.43 g/mol
LogP4.87
Rot. Bonds4

About (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 11856766) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID11856766
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC Name(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cn(-c3ccccc3)nc2-c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C21H15F2N3O2S/c1-2-25-20(27)18(29-21(25)28)10-14-12-26(17-6-4-3-5-7-17)24-19(14)13-8-15(22)11-16(23)9-13/h3-12H,2H2,1H3/b18-10+
InChIKeyQNCPIJQRGHOLCG-VCHYOVAHSA-N
XLogP4.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
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

2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 171350201
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 46233218
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906
(5Z)-3-ethyl-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351679
(5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 171345365
(5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 46233285
(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502
(5E)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064151
5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3710298
(5E)-3-ethyl-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2307495
(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139972
3-ethyl-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5098357

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 11856766) is (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cn(-c3ccccc3)nc2-c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is QNCPIJQRGHOLCG-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-2-25-20(27)18(29-21(25)28)10-14-12-26(17-6-4-3-5-7-17)24-19(14)13-8-15(22)11-16(23)9-13/h3-12H,2H2,1H3/b18-10+.
What are the key properties of (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 411.43 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11856766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).