2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid

C17H18N2O6S2 — CID 16630588

IUPAC2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
SMILESCC(NC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O6S2/c1-9(16(24)25)18-14(22)3-2-6-19-15(23)13(27-17(19)26)7-10-4-5-11(20)8-12(10)21/h4-5,7-9,20-21H,2-3,6H2,1H3,(H,18,22)(H,24,25)/b13-7-
InChIKeySCLQLYGZVMBPTI-QPEQYQDCSA-N
MW410.47 g/mol
LogP1.67
Rot. Bonds7

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

2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid (PubChem CID 16630588) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
PubChem CID16630588
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
SMILESCC(NC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)C(=O)O
InChIInChI=1S/C17H18N2O6S2/c1-9(16(24)25)18-14(22)3-2-6-19-15(23)13(27-17(19)26)7-10-4-5-11(20)8-12(10)21/h4-5,7-9,20-21H,2-3,6H2,1H3,(H,18,22)(H,24,25)/b13-7-
InChIKeySCLQLYGZVMBPTI-QPEQYQDCSA-N
XLogP1.67
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.67
H-Bond Donors ≤ 54
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

4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630316
N-benzyl-4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630643
6-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630671
2-[4-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630572
2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630564
2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid
CID 16631176
4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16629811
3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16629578
2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629981
2-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629983
(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 7657534
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16629473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The IUPAC name of 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid (CID 16630588) is 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid is CC(NC(=O)CCCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)C(=O)O.
What is the InChIKey of 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The InChIKey is SCLQLYGZVMBPTI-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-9(16(24)25)18-14(22)3-2-6-19-15(23)13(27-17(19)26)7-10-4-5-11(20)8-12(10)21/h4-5,7-9,20-21H,2-3,6H2,1H3,(H,18,22)(H,24,25)/b13-7-.
What are the key properties of 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid is sourced from PubChem (CID 16630588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).