3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C23H20N2O3S2 — CID 126102214

IUPAC3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cccc(Cn2cc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)c1
InChIInChI=1S/C23H20N2O3S2/c1-15-5-4-6-16(11-15)13-24-14-17(18-7-2-3-8-19(18)24)12-20-22(28)25(23(29)30-20)10-9-21(26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,27)/b20-12+
InChIKeyIULXXUVNLRJXET-UDWIEESQSA-N
MW436.56 g/mol
LogP4.67
Rot. Bonds6

About 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126102214) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID126102214
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cccc(Cn2cc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)c1
InChIInChI=1S/C23H20N2O3S2/c1-15-5-4-6-16(11-15)13-24-14-17(18-7-2-3-8-19(18)24)12-20-22(28)25(23(29)30-20)10-9-21(26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,27)/b20-12+
InChIKeyIULXXUVNLRJXET-UDWIEESQSA-N
XLogP4.67
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.67
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-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 91823935
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
methyl 4-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19183307
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126152120
3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
CID 4233302
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873333
propyl 2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503261
3-benzyl-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3820907
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126366851
6-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2011221
3-[[3-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
CID 7319924

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126102214) is 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1cccc(Cn2cc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)c1.
What is the InChIKey of 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is IULXXUVNLRJXET-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-15-5-4-6-16(11-15)13-24-14-17(18-7-2-3-8-19(18)24)12-20-22(28)25(23(29)30-20)10-9-21(26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,27)/b20-12+.
What are the key properties of 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 436.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126102214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).