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

C19H22N2O6S2 — CID 16630564

IUPAC2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
SMILESCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC(C)C(=O)O)C2=O)cc1OC
InChIInChI=1S/C19H22N2O6S2/c1-11(18(24)25)20-16(22)5-4-8-21-17(23)15(29-19(21)28)10-12-6-7-13(26-2)14(9-12)27-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,22)(H,24,25)/b15-10-
InChIKeyOVSGLNBUMBNDAG-GDNBJRDFSA-N
MW438.53 g/mol
LogP2.27
Rot. Bonds9

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

2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid (PubChem CID 16630564) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
PubChem CID16630564
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
SMILESCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC(C)C(=O)O)C2=O)cc1OC
InChIInChI=1S/C19H22N2O6S2/c1-11(18(24)25)20-16(22)5-4-8-21-17(23)15(29-19(21)28)10-12-6-7-13(26-2)14(9-12)27-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,22)(H,24,25)/b15-10-
InChIKeyOVSGLNBUMBNDAG-GDNBJRDFSA-N
XLogP2.27
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

2-[4-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630572
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
CID 4758369
2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid
CID 6207508
6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]hexanehydrazide
CID 6203699
(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 7657534
4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 2269168
4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652979
N-(4-chlorophenyl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4758202
(2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic acid
CID 40851578
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid
CID 16631176
N-cyclopentyl-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2912369

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The IUPAC name of 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid (CID 16630564) is 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC(C)C(=O)O)C2=O)cc1OC.
What is the InChIKey of 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The InChIKey is OVSGLNBUMBNDAG-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-11(18(24)25)20-16(22)5-4-8-21-17(23)15(29-19(21)28)10-12-6-7-13(26-2)14(9-12)27-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,22)(H,24,25)/b15-10-.
What are the key properties of 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid is sourced from PubChem (CID 16630564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).