2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid

C17H18N2O6S2 — CID 16631818

IUPAC2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(C(C)C(=O)NC(C)C(=O)O)C2=O)ccc1O
InChIInChI=1S/C17H18N2O6S2/c1-8(16(23)24)18-14(21)9(2)19-15(22)13(27-17(19)26)7-10-4-5-11(20)12(6-10)25-3/h4-9,20H,1-3H3,(H,18,21)(H,23,24)/b13-7-
InChIKeyTZBBVCGHQIYUFD-QPEQYQDCSA-N
MW410.47 g/mol
LogP1.58
Rot. Bonds6

About 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid

2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid (PubChem CID 16631818) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
PubChem CID16631818
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(C(C)C(=O)NC(C)C(=O)O)C2=O)ccc1O
InChIInChI=1S/C17H18N2O6S2/c1-8(16(23)24)18-14(21)9(2)19-15(22)13(27-17(19)26)7-10-4-5-11(20)12(6-10)25-3/h4-9,20H,1-3H3,(H,18,21)(H,23,24)/b13-7-
InChIKeyTZBBVCGHQIYUFD-QPEQYQDCSA-N
XLogP1.58
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
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
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351199
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3957825
methyl (2R)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5453252
2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 43826332
methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401530
6-[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631759
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
2-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789909
2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630564
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid (CID 16631818) is 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid is COc1cc(/C=C2\SC(=S)N(C(C)C(=O)NC(C)C(=O)O)C2=O)ccc1O.
What is the InChIKey of 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
The InChIKey is TZBBVCGHQIYUFD-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-8(16(23)24)18-14(21)9(2)19-15(22)13(27-17(19)26)7-10-4-5-11(20)12(6-10)25-3/h4-9,20H,1-3H3,(H,18,21)(H,23,24)/b13-7-.
What are the key properties of 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?
2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 16631818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).