(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one

C14H12FN5OS — CID 129431536

IUPAC(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=Nn1cnnc1
InChIInChI=1S/C14H12FN5OS/c1-2-20-13(21)12(7-10-3-5-11(15)6-4-10)22-14(20)18-19-8-16-17-9-19/h3-9H,2H2,1H3/b12-7+,18-14?
InChIKeyXMVJLACMAQTAHB-NFFPZGGSSA-N
MW317.35 g/mol
LogP2.17
Rot. Bonds3

About (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one (PubChem CID 129431536) has the molecular formula C14H12FN5OS and a molecular weight of 317.35 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one
PubChem CID129431536
Molecular FormulaC14H12FN5OS
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=Nn1cnnc1
InChIInChI=1S/C14H12FN5OS/c1-2-20-13(21)12(7-10-3-5-11(15)6-4-10)22-14(20)18-19-8-16-17-9-19/h3-9H,2H2,1H3/b12-7+,18-14?
InChIKeyXMVJLACMAQTAHB-NFFPZGGSSA-N
XLogP2.17
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one
CID 92904098
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126244957
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843315
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843830
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126240616
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126247204
(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486108
(5E)-3-ethyl-2-(2-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485732
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254940
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126244976

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one (CID 129431536) is (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=Nn1cnnc1.
What is the InChIKey of (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is XMVJLACMAQTAHB-NFFPZGGSSA-N. The full InChI is InChI=1S/C14H12FN5OS/c1-2-20-13(21)12(7-10-3-5-11(15)6-4-10)22-14(20)18-19-8-16-17-9-19/h3-9H,2H2,1H3/b12-7+,18-14?.
What are the key properties of (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 317.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 129431536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).