(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C13H12FNO2S — CID 7326477

IUPAC(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C/c2cccc(F)c2)C1=O
InChIInChI=1S/C13H12FNO2S/c1-8(2)15-12(16)11(18-13(15)17)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3/b11-7+
InChIKeyVSEDNVSJLGOECA-YRNVUSSQSA-N
MW265.31 g/mol
LogP3.27
Rot. Bonds2

About (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 7326477) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID7326477
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C/c2cccc(F)c2)C1=O
InChIInChI=1S/C13H12FNO2S/c1-8(2)15-12(16)11(18-13(15)17)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3/b11-7+
InChIKeyVSEDNVSJLGOECA-YRNVUSSQSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063272
3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1209892
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 21214472
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
5-[(3-fluorophenyl)methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 4753343
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031276
(5Z)-5-[(3-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837226
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066134
5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351655
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 7326477) is (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C/c2cccc(F)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is VSEDNVSJLGOECA-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8(2)15-12(16)11(18-13(15)17)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3/b11-7+.
What are the key properties of (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 265.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 7326477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).