(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H11NO2S2 — CID 2140739

IUPAC(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
InChIInChI=1S/C15H11NO2S2/c1-16-14(17)13(20-15(16)19)9-11-7-8-12(18-11)10-5-3-2-4-6-10/h2-9H,1H3/b13-9+
InChIKeyIBEHYIFSXLGAMD-UKTHLTGXSA-N
MW301.39 g/mol
LogP3.78
Rot. Bonds2

About (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2140739) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2140739
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
InChIInChI=1S/C15H11NO2S2/c1-16-14(17)13(20-15(16)19)9-11-7-8-12(18-11)10-5-3-2-4-6-10/h2-9H,1H3/b13-9+
InChIKeyIBEHYIFSXLGAMD-UKTHLTGXSA-N
XLogP3.78
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
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)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2140739) is (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S.
What is the InChIKey of (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IBEHYIFSXLGAMD-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H11NO2S2/c1-16-14(17)13(20-15(16)19)9-11-7-8-12(18-11)10-5-3-2-4-6-10/h2-9H,1H3/b13-9+.
What are the key properties of (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 301.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2140739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).