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

C22H18N2O3S2 — CID 19198543

IUPAC3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S
InChIInChI=1S/C22H18N2O3S2/c25-20(26)10-11-24-21(27)19(29-22(24)28)12-16-14-23(13-15-6-2-1-3-7-15)18-9-5-4-8-17(16)18/h1-9,12,14H,10-11,13H2,(H,25,26)/b19-12-
InChIKeyLQWONJSLAABSHL-UNOMPAQXSA-N
MW422.53 g/mol
LogP4.37
Rot. Bonds6

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

3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 19198543) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID19198543
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S
InChIInChI=1S/C22H18N2O3S2/c25-20(26)10-11-24-21(27)19(29-22(24)28)12-16-14-23(13-15-6-2-1-3-7-15)18-9-5-4-8-17(16)18/h1-9,12,14H,10-11,13H2,(H,25,26)/b19-12-
InChIKeyLQWONJSLAABSHL-UNOMPAQXSA-N
XLogP4.37
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 19198543) is 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is LQWONJSLAABSHL-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c25-20(26)10-11-24-21(27)19(29-22(24)28)12-16-14-23(13-15-6-2-1-3-7-15)18-9-5-4-8-17(16)18/h1-9,12,14H,10-11,13H2,(H,25,26)/b19-12-.
What are the key properties of 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 19198543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).