5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18INO4S2 — CID 3941810

IUPAC5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CC3CCCO3)C2=O)cc(I)c1O
InChIInChI=1S/C17H18INO4S2/c1-2-22-13-7-10(6-12(18)15(13)20)8-14-16(21)19(17(24)25-14)9-11-4-3-5-23-11/h6-8,11,20H,2-5,9H2,1H3
InChIKeyURSSYTGVWGUGBU-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.78
Rot. Bonds5

About 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3941810) has the molecular formula C17H18INO4S2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3941810
Molecular FormulaC17H18INO4S2
Molecular Weight491.37 g/mol
Exact Mass490.97
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CC3CCCO3)C2=O)cc(I)c1O
InChIInChI=1S/C17H18INO4S2/c1-2-22-13-7-10(6-12(18)15(13)20)8-14-16(21)19(17(24)25-14)9-11-4-3-5-23-11/h6-8,11,20H,2-5,9H2,1H3
InChIKeyURSSYTGVWGUGBU-UHFFFAOYSA-N
XLogP3.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087483
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087480
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126098052
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088794
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088203
(5E)-3-butyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821245
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1295011
(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1295017
(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084914
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139143
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124583828
(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090364

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3941810) is 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(CC3CCCO3)C2=O)cc(I)c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is URSSYTGVWGUGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO4S2/c1-2-22-13-7-10(6-12(18)15(13)20)8-14-16(21)19(17(24)25-14)9-11-4-3-5-23-11/h6-8,11,20H,2-5,9H2,1H3.
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).