(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12N2O2S2 — CID 171978486

IUPAC(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3/C2=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C18H12N2O2S2/c1-10-6-8-11(9-7-10)20-14(15-16(21)19-18(23)24-15)12-4-2-3-5-13(12)17(20)22/h2-9H,1H3,(H,19,21,23)/b15-14+
InChIKeyDLGGAOKZYKXZIJ-CCEZHUSRSA-N
MW352.44 g/mol
LogP3.47
Rot. Bonds1

About (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171978486) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID171978486
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC Name(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3/C2=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C18H12N2O2S2/c1-10-6-8-11(9-7-10)20-14(15-16(21)19-18(23)24-15)12-4-2-3-5-13(12)17(20)22/h2-9H,1H3,(H,19,21,23)/b15-14+
InChIKeyDLGGAOKZYKXZIJ-CCEZHUSRSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171978486) is (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)c3ccccc3/C2=C2\SC(=S)NC2=O)cc1.
What is the InChIKey of (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DLGGAOKZYKXZIJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c1-10-6-8-11(9-7-10)20-14(15-16(21)19-18(23)24-15)12-4-2-3-5-13(12)17(20)22/h2-9H,1H3,(H,19,21,23)/b15-14+.
What are the key properties of (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 352.44 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171978486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).