(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C26H21NO4S2 — CID 39923810

IUPAC(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCc1ccc(COc2ccc(/C=C3/SC(=S)N([C@@H](C(=O)O)c4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C26H21NO4S2/c1-17-7-9-19(10-8-17)16-31-21-13-11-18(12-14-21)15-22-24(28)27(26(32)33-22)23(25(29)30)20-5-3-2-4-6-20/h2-15,23H,16H2,1H3,(H,29,30)/b22-15+/t23-/m1/s1
InChIKeyVILIDXQCUWDJSI-VKIDYWOHSA-N
MW475.59 g/mol
LogP5.60
Rot. Bonds7

About (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 39923810) has the molecular formula C26H21NO4S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID39923810
Molecular FormulaC26H21NO4S2
Molecular Weight475.59 g/mol
Exact Mass475.09
IUPAC Name(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCc1ccc(COc2ccc(/C=C3/SC(=S)N([C@@H](C(=O)O)c4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C26H21NO4S2/c1-17-7-9-19(10-8-17)16-31-21-13-11-18(12-14-21)15-22-24(28)27(26(32)33-22)23(25(29)30)20-5-3-2-4-6-20/h2-15,23H,16H2,1H3,(H,29,30)/b22-15+/t23-/m1/s1
InChIKeyVILIDXQCUWDJSI-VKIDYWOHSA-N
XLogP5.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 45054044
2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197603
methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197925
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197718
2-[(5Z)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197717
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197724
2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197700
4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4514594
2-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197590
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762003
2-[(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197720

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 39923810) is (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is Cc1ccc(COc2ccc(/C=C3/SC(=S)N([C@@H](C(=O)O)c4ccccc4)C3=O)cc2)cc1.
What is the InChIKey of (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is VILIDXQCUWDJSI-VKIDYWOHSA-N. The full InChI is InChI=1S/C26H21NO4S2/c1-17-7-9-19(10-8-17)16-31-21-13-11-18(12-14-21)15-22-24(28)27(26(32)33-22)23(25(29)30)20-5-3-2-4-6-20/h2-15,23H,16H2,1H3,(H,29,30)/b22-15+/t23-/m1/s1.
What are the key properties of (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 475.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 39923810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).