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

C21H21FN2O3S — CID 9485816

IUPAC(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)cc1OCC
InChIInChI=1S/C21H21FN2O3S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-19-20(25)24(3)21(28-19)23-16-9-7-15(22)8-10-16/h6-13H,4-5H2,1-3H3/b19-13+,23-21-
InChIKeyXALVQCNCUDVPCJ-DNLCFCFBSA-N
MW400.48 g/mol
LogP4.86
Rot. Bonds6

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

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 9485816) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID9485816
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)cc1OCC
InChIInChI=1S/C21H21FN2O3S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-19-20(25)24(3)21(28-19)23-16-9-7-15(22)8-10-16/h6-13H,4-5H2,1-3H3/b19-13+,23-21-
InChIKeyXALVQCNCUDVPCJ-DNLCFCFBSA-N
XLogP4.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
4-[[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208285
methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4772053
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485813
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2936569
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485904
(5E)-2-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896
4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766039
ethyl 4-[[(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6209179

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 9485816) is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is XALVQCNCUDVPCJ-DNLCFCFBSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-19-20(25)24(3)21(28-19)23-16-9-7-15(22)8-10-16/h6-13H,4-5H2,1-3H3/b19-13+,23-21-.
What are the key properties of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).