(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C11H5NO3S2 — CID 1376037

IUPAC(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C1/OC(=O)c2ccccc21
InChIInChI=1S/C11H5NO3S2/c13-9-8(17-11(16)12-9)7-5-3-1-2-4-6(5)10(14)15-7/h1-4H,(H,12,13,16)/b8-7+
InChIKeyLAQOKZNZHGASRM-BQYQJAHWSA-N
MW263.30 g/mol
LogP1.67
Rot. Bonds

About (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1376037) has the molecular formula C11H5NO3S2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1376037
Molecular FormulaC11H5NO3S2
Molecular Weight263.30 g/mol
Exact Mass262.97
IUPAC Name(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C1/OC(=O)c2ccccc21
InChIInChI=1S/C11H5NO3S2/c13-9-8(17-11(16)12-9)7-5-3-1-2-4-6(5)10(14)15-7/h1-4H,(H,12,13,16)/b8-7+
InChIKeyLAQOKZNZHGASRM-BQYQJAHWSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid
CID 2826383
sodium 2-[(Z)-(2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 71453458
methyl 4-[(Z)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204564
2-[(4-Oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 1549740
5-(3-Oxo-3H-isobenzofuran-1-ylidene)-2-thioxo-thiazolidin-4-one
CID 1376038
(Z)-2-(4-oxo-5-(3-oxoisobenzofuran-1(3H)-ylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 2146103
2-[4-Oxo-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4971645
2-[(1Z)-1-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
CID 21440753
methyl 4-[(E)-(2-mercapto-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoate
CID 1204563
(E)-2-((2-Mercapto-4-oxothiazol-5(4H)-ylidene)methyl)benzoic acid
CID 1205037
5-(3-Oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3490286
methyl 2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 5957943

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1376037) is (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C1/OC(=O)c2ccccc21.
What is the InChIKey of (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LAQOKZNZHGASRM-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H5NO3S2/c13-9-8(17-11(16)12-9)7-5-3-1-2-4-6(5)10(14)15-7/h1-4H,(H,12,13,16)/b8-7+.
What are the key properties of (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 263.30 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1376037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).