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

C21H17NO6S2 — CID 2937521

IUPAC3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCCOC(=O)COc1cccc(C=C2SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C21H17NO6S2/c1-2-27-18(23)12-28-16-8-3-5-13(9-16)10-17-19(24)22(21(29)30-17)15-7-4-6-14(11-15)20(25)26/h3-11H,2,12H2,1H3,(H,25,26)
InChIKeyJOATYNFZPGZHCB-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.73
Rot. Bonds7

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

3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 2937521) has the molecular formula C21H17NO6S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID2937521
Molecular FormulaC21H17NO6S2
Molecular Weight443.50 g/mol
Exact Mass443.05
IUPAC Name3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCCOC(=O)COc1cccc(C=C2SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C21H17NO6S2/c1-2-27-18(23)12-28-16-8-3-5-13(9-16)10-17-19(24)22(21(29)30-17)15-7-4-6-14(11-15)20(25)26/h3-11H,2,12H2,1H3,(H,25,26)
InChIKeyJOATYNFZPGZHCB-UHFFFAOYSA-N
XLogP3.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27434125
3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3445754
2-[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2289591
3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1418727
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126336918
3-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2495536
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520
3-[(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 45326942
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364
3-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126113899

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 2937521) is 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is CCOC(=O)COc1cccc(C=C2SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c1.
What is the InChIKey of 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is JOATYNFZPGZHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S2/c1-2-27-18(23)12-28-16-8-3-5-13(9-16)10-17-19(24)22(21(29)30-17)15-7-4-6-14(11-15)20(25)26/h3-11H,2,12H2,1H3,(H,25,26).
What are the key properties of 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 2937521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).