N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide

C22H16N2O4S — CID 164621789

IUPACN-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
SMILESO=C(NN1C(=O)CSC1c1ccccc1O)c1coc2ccc3ccccc3c12
InChIInChI=1S/C22H16N2O4S/c25-17-8-4-3-7-15(17)22-24(19(26)12-29-22)23-21(27)16-11-28-18-10-9-13-5-1-2-6-14(13)20(16)18/h1-11,22,25H,12H2,(H,23,27)
InChIKeyXSXPBIOOYVSYKH-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.21
Rot. Bonds3

About N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide

N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide (PubChem CID 164621789) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
PubChem CID164621789
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC NameN-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
SMILESO=C(NN1C(=O)CSC1c1ccccc1O)c1coc2ccc3ccccc3c12
InChIInChI=1S/C22H16N2O4S/c25-17-8-4-3-7-15(17)22-24(19(26)12-29-22)23-21(27)16-11-28-18-10-9-13-5-1-2-6-14(13)20(16)18/h1-11,22,25H,12H2,(H,23,27)
InChIKeyXSXPBIOOYVSYKH-UHFFFAOYSA-N
XLogP4.21
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
The IUPAC name of N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide (CID 164621789) is N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide is O=C(NN1C(=O)CSC1c1ccccc1O)c1coc2ccc3ccccc3c12.
What is the InChIKey of N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
The InChIKey is XSXPBIOOYVSYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-17-8-4-3-7-15(17)22-24(19(26)12-29-22)23-21(27)16-11-28-18-10-9-13-5-1-2-6-14(13)20(16)18/h1-11,22,25H,12H2,(H,23,27).
What are the key properties of N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide is sourced from PubChem (CID 164621789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).