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

C15H14BrNO5S2 — CID 2415878

IUPAC3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1O
InChIInChI=1S/C15H14BrNO5S2/c1-2-22-10-6-8(5-9(16)13(10)20)7-11-14(21)17(15(23)24-11)4-3-12(18)19/h5-7,20H,2-4H2,1H3,(H,18,19)/b11-7-
InChIKeyXRZAYMGEHGHAKW-XFFZJAGNSA-N
MW432.32 g/mol
LogP3.23
Rot. Bonds6

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

3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 2415878) has the molecular formula C15H14BrNO5S2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID2415878
Molecular FormulaC15H14BrNO5S2
Molecular Weight432.32 g/mol
Exact Mass430.95
IUPAC Name3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1O
InChIInChI=1S/C15H14BrNO5S2/c1-2-22-10-6-8(5-9(16)13(10)20)7-11-14(21)17(15(23)24-11)4-3-12(18)19/h5-7,20H,2-4H2,1H3,(H,18,19)/b11-7-
InChIKeyXRZAYMGEHGHAKW-XFFZJAGNSA-N
XLogP3.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.23
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

3-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198486
3-[(5E)-5-[[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198493
2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6312899
6-[(5Z)-5-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195760
6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195759
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351076
3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415350
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919
methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198590
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
methyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199198

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 2415878) is 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1O.
What is the InChIKey of 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is XRZAYMGEHGHAKW-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H14BrNO5S2/c1-2-22-10-6-8(5-9(16)13(10)20)7-11-14(21)17(15(23)24-11)4-3-12(18)19/h5-7,20H,2-4H2,1H3,(H,18,19)/b11-7-.
What are the key properties of 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 432.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 2415878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).