methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C16H17NO5S2 — CID 1401530

IUPACmethyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCOc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)OC)C2=O)ccc1O
InChIInChI=1S/C16H17NO5S2/c1-4-22-12-7-10(5-6-11(12)18)8-13-14(19)17(16(23)24-13)9(2)15(20)21-3/h5-9,18H,4H2,1-3H3/b13-8-/t9-/m1/s1
InChIKeyYMBAACNTCJKWHD-PGEKAQRJSA-N
MW367.45 g/mol
LogP2.55
Rot. Bonds5

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

methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 1401530) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID1401530
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Namemethyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCOc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)OC)C2=O)ccc1O
InChIInChI=1S/C16H17NO5S2/c1-4-22-12-7-10(5-6-11(12)18)8-13-14(19)17(16(23)24-13)9(2)15(20)21-3/h5-9,18H,4H2,1-3H3/b13-8-/t9-/m1/s1
InChIKeyYMBAACNTCJKWHD-PGEKAQRJSA-N
XLogP2.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.55
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 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4168683
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520
6-[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631759
5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158946516
methyl (2S)-2-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210168
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412
methyl 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2793386
methyl (2R)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5453252
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 3686557
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351199

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 1401530) is methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)OC)C2=O)ccc1O.
What is the InChIKey of methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is YMBAACNTCJKWHD-PGEKAQRJSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-4-22-12-7-10(5-6-11(12)18)8-13-14(19)17(16(23)24-13)9(2)15(20)21-3/h5-9,18H,4H2,1-3H3/b13-8-/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 367.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 1401530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).