5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H17NO4S2 — CID 2873723

IUPAC5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CCOC)C2=O)ccc1O
InChIInChI=1S/C15H17NO4S2/c1-3-20-12-8-10(4-5-11(12)17)9-13-14(18)16(6-7-19-2)15(21)22-13/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyDVIKJDFWWBIODQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.64
Rot. Bonds6

About 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2873723) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2873723
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CCOC)C2=O)ccc1O
InChIInChI=1S/C15H17NO4S2/c1-3-20-12-8-10(4-5-11(12)17)9-13-14(18)16(6-7-19-2)15(21)22-13/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyDVIKJDFWWBIODQ-UHFFFAOYSA-N
XLogP2.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351315
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
propyl 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4119892
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285194
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6375692
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2264541
5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910985
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2873723) is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(CCOC)C2=O)ccc1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DVIKJDFWWBIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-3-20-12-8-10(4-5-11(12)17)9-13-14(18)16(6-7-19-2)15(21)22-13/h4-5,8-9,17H,3,6-7H2,1-2H3.
What are the key properties of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2873723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).