methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C15H15NO5S2 — CID 4168683

IUPACmethyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)C(=Cc2ccc(O)c(OC)c2)SC1=S
InChIInChI=1S/C15H15NO5S2/c1-8(14(19)21-3)16-13(18)12(23-15(16)22)7-9-4-5-10(17)11(6-9)20-2/h4-8,17H,1-3H3
InChIKeyAOJUWBUNWWSWIV-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 4168683) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID4168683
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Namemethyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)C(=Cc2ccc(O)c(OC)c2)SC1=S
InChIInChI=1S/C15H15NO5S2/c1-8(14(19)21-3)16-13(18)12(23-15(16)22)7-9-4-5-10(17)11(6-9)20-2/h4-8,17H,1-3H3
InChIKeyAOJUWBUNWWSWIV-UHFFFAOYSA-N
XLogP2.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.16
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

methyl (2R)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5453252
methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401530
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351199
2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16631818
methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3770940
methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3957825
4-[[3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3599137
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 43826332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 4168683) is methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)C(=Cc2ccc(O)c(OC)c2)SC1=S.
What is the InChIKey of methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is AOJUWBUNWWSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-8(14(19)21-3)16-13(18)12(23-15(16)22)7-9-4-5-10(17)11(6-9)20-2/h4-8,17H,1-3H3.
What are the key properties of methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 353.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 4168683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).