(2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one

C21H23N3O3S — CID 71462724

IUPAC(2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H23N3O3S/c1-4-19-20(25)24(16-10-12-17(26-3)13-11-16)21(28-19)23-22-15(2)14-27-18-8-6-5-7-9-18/h5-13,19H,4,14H2,1-3H3/b22-15+,23-21+
InChIKeyLSIBWRLXUWMYEY-YAPJOUOUSA-N
MW397.50 g/mol
LogP4.36
Rot. Bonds7

About (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 71462724) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID71462724
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H23N3O3S/c1-4-19-20(25)24(16-10-12-17(26-3)13-11-16)21(28-19)23-22-15(2)14-27-18-8-6-5-7-9-18/h5-13,19H,4,14H2,1-3H3/b22-15+,23-21+
InChIKeyLSIBWRLXUWMYEY-YAPJOUOUSA-N
XLogP4.36
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 71462724) is (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is LSIBWRLXUWMYEY-YAPJOUOUSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-19-20(25)24(16-10-12-17(26-3)13-11-16)21(28-19)23-22-15(2)14-27-18-8-6-5-7-9-18/h5-13,19H,4,14H2,1-3H3/b22-15+,23-21+.
What are the key properties of (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 397.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-ethyl-3-(4-methoxyphenyl)-2-[(E)-1-phenoxypropan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 71462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).