3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C19H15NO5S2 — CID 1418727

IUPAC3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1O
InChIInChI=1S/C19H15NO5S2/c1-2-25-15-8-11(6-7-14(15)21)9-16-17(22)20(19(26)27-16)13-5-3-4-12(10-13)18(23)24/h3-10,21H,2H2,1H3,(H,23,24)/b16-9-
InChIKeyKCIYXBRQZMNVFB-SXGWCWSVSA-N
MW401.47 g/mol
LogP3.89
Rot. Bonds5

About 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 1418727) has the molecular formula C19H15NO5S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID1418727
Molecular FormulaC19H15NO5S2
Molecular Weight401.47 g/mol
Exact Mass401.04
IUPAC Name3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1O
InChIInChI=1S/C19H15NO5S2/c1-2-25-15-8-11(6-7-14(15)21)9-16-17(22)20(19(26)27-16)13-5-3-4-12(10-13)18(23)24/h3-10,21H,2H2,1H3,(H,23,24)/b16-9-
InChIKeyKCIYXBRQZMNVFB-SXGWCWSVSA-N
XLogP3.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352227
3-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2495536
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364
3-(4-acetylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515126
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387485
(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1383634
3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1305503
4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate
CID 54682514
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18774056

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 1418727) is 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1O.
What is the InChIKey of 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is KCIYXBRQZMNVFB-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H15NO5S2/c1-2-25-15-8-11(6-7-14(15)21)9-16-17(22)20(19(26)27-16)13-5-3-4-12(10-13)18(23)24/h3-10,21H,2H2,1H3,(H,23,24)/b16-9-.
What are the key properties of 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 401.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 1418727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).