4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile

C20H11N3O2S2 — CID 71299854

IUPAC4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)/C(=C\C(=O)c3c[nH]c4ccccc34)SC2=S)cc1
InChIInChI=1S/C20H11N3O2S2/c21-10-12-5-7-13(8-6-12)23-19(25)18(27-20(23)26)9-17(24)15-11-22-16-4-2-1-3-14(15)16/h1-9,11,22H/b18-9+
InChIKeyDGUJHESWCOFPJQ-GIJQJNRQSA-N
MW389.46 g/mol
LogP4.17
Rot. Bonds3

About 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile

4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile (PubChem CID 71299854) has the molecular formula C20H11N3O2S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
PubChem CID71299854
Molecular FormulaC20H11N3O2S2
Molecular Weight389.46 g/mol
Exact Mass389.03
IUPAC Name4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)/C(=C\C(=O)c3c[nH]c4ccccc34)SC2=S)cc1
InChIInChI=1S/C20H11N3O2S2/c21-10-12-5-7-13(8-6-12)23-19(25)18(27-20(23)26)9-17(24)15-11-22-16-4-2-1-3-14(15)16/h1-9,11,22H/b18-9+
InChIKeyDGUJHESWCOFPJQ-GIJQJNRQSA-N
XLogP4.17
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.17
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 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
The IUPAC name of 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile (CID 71299854) is 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
The canonical SMILES for 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile is N#Cc1ccc(N2C(=O)/C(=C\C(=O)c3c[nH]c4ccccc34)SC2=S)cc1.
What is the InChIKey of 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
The InChIKey is DGUJHESWCOFPJQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H11N3O2S2/c21-10-12-5-7-13(8-6-12)23-19(25)18(27-20(23)26)9-17(24)15-11-22-16-4-2-1-3-14(15)16/h1-9,11,22H/b18-9+.
What are the key properties of 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile?
4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile is sourced from PubChem (CID 71299854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).