(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C13H11NO3S — CID 10264639

IUPAC(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1Cc2ccc(/C=C3/SC(=O)NC3=O)cc2O1
InChIInChI=1S/C13H11NO3S/c1-7-4-9-3-2-8(5-10(9)17-7)6-11-12(15)14-13(16)18-11/h2-3,5-7H,4H2,1H3,(H,14,15,16)/b11-6+
InChIKeyMZYIECBCKATUAA-IZZDOVSWSA-N
MW261.30 g/mol
LogP2.33
Rot. Bonds1

About (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10264639) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10264639
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1Cc2ccc(/C=C3/SC(=O)NC3=O)cc2O1
InChIInChI=1S/C13H11NO3S/c1-7-4-9-3-2-8(5-10(9)17-7)6-11-12(15)14-13(16)18-11/h2-3,5-7H,4H2,1H3,(H,14,15,16)/b11-6+
InChIKeyMZYIECBCKATUAA-IZZDOVSWSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579947
(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5287855
(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 11557830
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
(5Z)-5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10334391
5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73025811
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4895693
(5E)-3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947617
5-[(2-methyl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378242
(5E)-3-(2-methoxyethyl)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2027241

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 10264639) is (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC1Cc2ccc(/C=C3/SC(=O)NC3=O)cc2O1.
What is the InChIKey of (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MZYIECBCKATUAA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-7-4-9-3-2-8(5-10(9)17-7)6-11-12(15)14-13(16)18-11/h2-3,5-7H,4H2,1H3,(H,14,15,16)/b11-6+.
What are the key properties of (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 261.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10264639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).