(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C21H21FN2O2S — CID 135618928

IUPAC(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1C(C)C
InChIInChI=1S/C21H21FN2O2S/c1-12(2)17-10-14(13(3)9-18(17)26-4)11-19-20(25)24-21(27-19)23-16-7-5-15(22)6-8-16/h5-12H,1-4H3,(H,23,24,25)/b19-11+
InChIKeyHNAJYLVDSSKSDM-YBFXNURJSA-N
MW384.48 g/mol
LogP5.16
Rot. Bonds4

About (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135618928) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135618928
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1C(C)C
InChIInChI=1S/C21H21FN2O2S/c1-12(2)17-10-14(13(3)9-18(17)26-4)11-19-20(25)24-21(27-19)23-16-7-5-15(22)6-8-16/h5-12H,1-4H3,(H,23,24,25)/b19-11+
InChIKeyHNAJYLVDSSKSDM-YBFXNURJSA-N
XLogP5.16
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.16
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

5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
2-(4-fluorophenyl)imino-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135474947
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485
(5Z)-2-(4-fluorophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136713868
(5Z)-2-(4-fluorophenyl)imino-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137136713
(5E)-5-[(2,4-difluorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135841078
(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051116
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
(5Z)-2-(4-fluorophenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135659332
(5Z)-2-(4-fluorophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135589210

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135618928) is (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(C)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1C(C)C.
What is the InChIKey of (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HNAJYLVDSSKSDM-YBFXNURJSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-12(2)17-10-14(13(3)9-18(17)26-4)11-19-20(25)24-21(27-19)23-16-7-5-15(22)6-8-16/h5-12H,1-4H3,(H,23,24,25)/b19-11+.
What are the key properties of (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 384.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135618928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).