(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H9NO2S2 — CID 47298428

IUPAC(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
InChIInChI=1S/C12H9NO2S2/c14-11-10(17-12(16)13-11)6-7-1-2-9-8(5-7)3-4-15-9/h1-2,5-6H,3-4H2,(H,13,14,16)/b10-6-
InChIKeyDMARRXYRWLAEFB-POHAHGRESA-N
MW263.34 g/mol
LogP2.11
Rot. Bonds1

About (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 47298428) has the molecular formula C12H9NO2S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID47298428
Molecular FormulaC12H9NO2S2
Molecular Weight263.34 g/mol
Exact Mass263.01
IUPAC Name(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
InChIInChI=1S/C12H9NO2S2/c14-11-10(17-12(16)13-11)6-7-1-2-9-8(5-7)3-4-15-9/h1-2,5-6H,3-4H2,(H,13,14,16)/b10-6-
InChIKeyDMARRXYRWLAEFB-POHAHGRESA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.11
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 (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 47298428) is (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2.
What is the InChIKey of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DMARRXYRWLAEFB-POHAHGRESA-N. The full InChI is InChI=1S/C12H9NO2S2/c14-11-10(17-12(16)13-11)6-7-1-2-9-8(5-7)3-4-15-9/h1-2,5-6H,3-4H2,(H,13,14,16)/b10-6-.
What are the key properties of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 263.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 47298428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).