3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C14H13N5O4S — CID 3959402

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(O)c(OCC)c2)C(=O)N1c1nonc1N
InChIInChI=1S/C14H13N5O4S/c1-2-22-9-5-7(3-4-8(9)20)6-10-13(21)19(14(16)24-10)12-11(15)17-23-18-12/h3-6,16,20H,2H2,1H3,(H2,15,17)/b10-6?,16-14-
InChIKeyHXNOVJDHCKSUQI-PWTMZBNASA-N
MW347.36 g/mol
LogP1.81
Rot. Bonds4

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 3959402) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID3959402
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(O)c(OCC)c2)C(=O)N1c1nonc1N
InChIInChI=1S/C14H13N5O4S/c1-2-22-9-5-7(3-4-8(9)20)6-10-13(21)19(14(16)24-10)12-11(15)17-23-18-12/h3-6,16,20H,2H2,1H3,(H2,15,17)/b10-6?,16-14-
InChIKeyHXNOVJDHCKSUQI-PWTMZBNASA-N
XLogP1.81
TPSA138.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633209
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636928
(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633301
(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840930
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633206
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(6-fluoro-3-pyridinyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58237963
(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1383634
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352227

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 3959402) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc(O)c(OCC)c2)C(=O)N1c1nonc1N.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is HXNOVJDHCKSUQI-PWTMZBNASA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-2-22-9-5-7(3-4-8(9)20)6-10-13(21)19(14(16)24-10)12-11(15)17-23-18-12/h3-6,16,20H,2H2,1H3,(H2,15,17)/b10-6?,16-14-.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 347.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3959402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).