(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C20H22FN3OS — CID 137051179

IUPAC(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1C(C)(C)C
InChIInChI=1S/C20H22FN3OS/c1-12-10-14(13(2)24(12)20(3,4)5)11-17-18(25)23-19(26-17)22-16-8-6-15(21)7-9-16/h6-11H,1-5H3,(H,22,23,25)/b17-11+
InChIKeyYOKHCCONCXNPIX-GZTJUZNOSA-N
MW371.48 g/mol
LogP4.89
Rot. Bonds2

About (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137051179) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137051179
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1C(C)(C)C
InChIInChI=1S/C20H22FN3OS/c1-12-10-14(13(2)24(12)20(3,4)5)11-17-18(25)23-19(26-17)22-16-8-6-15(21)7-9-16/h6-11H,1-5H3,(H,22,23,25)/b17-11+
InChIKeyYOKHCCONCXNPIX-GZTJUZNOSA-N
XLogP4.89
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080429
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139196
(5Z)-2-(4-fluorophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136713868
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642516
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034452
(5Z)-2-(4-ethoxyphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034693
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135618933
5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135444255
(5Z)-2-(4-bromophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137044561
(5E)-5-[(2,4-difluorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135841078
(5Z)-2-(4-fluorophenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135659332

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137051179) is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1C(C)(C)C.
What is the InChIKey of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is YOKHCCONCXNPIX-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-12-10-14(13(2)24(12)20(3,4)5)11-17-18(25)23-19(26-17)22-16-8-6-15(21)7-9-16/h6-11H,1-5H3,(H,22,23,25)/b17-11+.
What are the key properties of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137051179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).