(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C20H21N3O2S — CID 18842835

IUPAC(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(\C)c2ccc(OC)cc2)S/C1=N/c1cccc(C)n1
InChIInChI=1S/C20H21N3O2S/c1-5-23-19(24)18(14(3)15-9-11-16(25-4)12-10-15)26-20(23)22-17-8-6-7-13(2)21-17/h6-12H,5H2,1-4H3/b18-14-,22-20+
InChIKeyWYKNJUCQSBCFBO-VWTGEQJNSA-N
MW367.47 g/mol
LogP4.41
Rot. Bonds4

About (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842835) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18842835
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(\C)c2ccc(OC)cc2)S/C1=N/c1cccc(C)n1
InChIInChI=1S/C20H21N3O2S/c1-5-23-19(24)18(14(3)15-9-11-16(25-4)12-10-15)26-20(23)22-17-8-6-7-13(2)21-17/h6-12H,5H2,1-4H3/b18-14-,22-20+
InChIKeyWYKNJUCQSBCFBO-VWTGEQJNSA-N
XLogP4.41
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842835) is (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C(\C)c2ccc(OC)cc2)S/C1=N/c1cccc(C)n1.
What is the InChIKey of (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is WYKNJUCQSBCFBO-VWTGEQJNSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-5-23-19(24)18(14(3)15-9-11-16(25-4)12-10-15)26-20(23)22-17-8-6-7-13(2)21-17/h6-12H,5H2,1-4H3/b18-14-,22-20+.
What are the key properties of (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).