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

C14H13NO2S2 — CID 11947595

IUPAC(5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1Cc2cc(/C=C3/SC(=S)N(C)C3=O)ccc2O1
InChIInChI=1S/C14H13NO2S2/c1-8-5-10-6-9(3-4-11(10)17-8)7-12-13(16)15(2)14(18)19-12/h3-4,6-8H,5H2,1-2H3/b12-7+
InChIKeyUBSKXNGUCFCSGJ-KPKJPENVSA-N
MW291.40 g/mol
LogP2.84
Rot. Bonds1

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

(5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 11947595) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID11947595
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Name(5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1Cc2cc(/C=C3/SC(=S)N(C)C3=O)ccc2O1
InChIInChI=1S/C14H13NO2S2/c1-8-5-10-6-9(3-4-11(10)17-8)7-12-13(16)15(2)14(18)19-12/h3-4,6-8H,5H2,1-2H3/b12-7+
InChIKeyUBSKXNGUCFCSGJ-KPKJPENVSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.84
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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Related Compounds

(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6532825
(5E)-5-(2-ethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CID 2859659
(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47298428
(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
CID 140682661
(5E)-5-[2-(benzyloxy)benzylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 2262658
(5E)-5-[3-(benzyloxy)benzylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 6039861
(5Z)-5-(4-methoxybenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 2246699
(5Z)-3-ethyl-5-[(2-methyl-2H-chromen-3-yl)methylene]-2-thioxo-thiazolidin-4-one
CID 16411900
5-(2H-Chromen-3-ylmethylene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 2139159
3-Allyl-5-(2H-chromen-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 16429302
5-[(2-Ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 233037
5-[(4-Ethoxyphenyl)methylene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2186433

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 11947595) is (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1Cc2cc(/C=C3/SC(=S)N(C)C3=O)ccc2O1.
What is the InChIKey of (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UBSKXNGUCFCSGJ-KPKJPENVSA-N. The full InChI is InChI=1S/C14H13NO2S2/c1-8-5-10-6-9(3-4-11(10)17-8)7-12-13(16)15(2)14(18)19-12/h3-4,6-8H,5H2,1-2H3/b12-7+.
What are the key properties of (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 291.40 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 11947595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).