3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H17N3O3S — CID 78152510

IUPAC3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(Cc3cccc(N)n3)C2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-24-14-8-6-12(7-9-14)10-15-17(22)21(18(23)25-15)11-13-4-3-5-16(19)20-13/h3-10H,2,11H2,1H3,(H2,19,20)
InChIKeyITPWWLZBJNQYKD-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.30
Rot. Bonds5

About 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 78152510) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID78152510
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(Cc3cccc(N)n3)C2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-24-14-8-6-12(7-9-14)10-15-17(22)21(18(23)25-15)11-13-4-3-5-16(19)20-13/h3-10H,2,11H2,1H3,(H2,19,20)
InChIKeyITPWWLZBJNQYKD-UHFFFAOYSA-N
XLogP3.30
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73462937
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 171978367
(5E)-3-[(2-fluorophenyl)methyl]-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 17272541
(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71697256
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498804
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1368759
(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105319

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 78152510) is 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C=C2SC(=O)N(Cc3cccc(N)n3)C2=O)cc1.
What is the InChIKey of 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ITPWWLZBJNQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-24-14-8-6-12(7-9-14)10-15-17(22)21(18(23)25-15)11-13-4-3-5-16(19)20-13/h3-10H,2,11H2,1H3,(H2,19,20).
What are the key properties of 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 355.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-pyridinyl)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 78152510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).