(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C21H21FN2O3S — CID 126245675

IUPAC(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1OC
InChIInChI=1S/C21H21FN2O3S/c1-4-24-20(25)19(28-21(24)23-16-9-7-15(22)8-10-16)13-14-6-11-17(27-5-2)18(12-14)26-3/h6-13H,4-5H2,1-3H3/b19-13+,23-21-
InChIKeyNFAZQKJYRLDFAR-DNLCFCFBSA-N
MW400.48 g/mol
LogP4.86
Rot. Bonds6

About (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126245675) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID126245675
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1OC
InChIInChI=1S/C21H21FN2O3S/c1-4-24-20(25)19(28-21(24)23-16-9-7-15(22)8-10-16)13-14-6-11-17(27-5-2)18(12-14)26-3/h6-13H,4-5H2,1-3H3/b19-13+,23-21-
InChIKeyNFAZQKJYRLDFAR-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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126237759
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485816
2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231709
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126235858
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126239261
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126246667
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
(5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126249599
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126258441
4-[[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126068880
(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126018597
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485904

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126245675) is (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NFAZQKJYRLDFAR-DNLCFCFBSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-24-20(25)19(28-21(24)23-16-9-7-15(22)8-10-16)13-14-6-11-17(27-5-2)18(12-14)26-3/h6-13H,4-5H2,1-3H3/b19-13+,23-21-.
What are the key properties of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-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-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126245675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).