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

C22H15N3O5S — CID 164617675

IUPACN-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
SMILESO=C(NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1)c1coc2ccc3ccccc3c12
InChIInChI=1S/C22H15N3O5S/c26-19-12-31-22(14-5-3-6-15(10-14)25(28)29)24(19)23-21(27)17-11-30-18-9-8-13-4-1-2-7-16(13)20(17)18/h1-11,22H,12H2,(H,23,27)
InChIKeyGVAYCANJKZBDJV-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.41
Rot. Bonds4

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

N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide (PubChem CID 164617675) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
PubChem CID164617675
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC NameN-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
SMILESO=C(NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1)c1coc2ccc3ccccc3c12
InChIInChI=1S/C22H15N3O5S/c26-19-12-31-22(14-5-3-6-15(10-14)25(28)29)24(19)23-21(27)17-11-30-18-9-8-13-4-1-2-7-16(13)20(17)18/h1-11,22H,12H2,(H,23,27)
InChIKeyGVAYCANJKZBDJV-UHFFFAOYSA-N
XLogP4.41
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
The IUPAC name of N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide (CID 164617675) is N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide.
What is the SMILES notation for N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
The canonical SMILES for N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide is O=C(NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1)c1coc2ccc3ccccc3c12.
What is the InChIKey of N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
The InChIKey is GVAYCANJKZBDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c26-19-12-31-22(14-5-3-6-15(10-14)25(28)29)24(19)23-21(27)17-11-30-18-9-8-13-4-1-2-7-16(13)20(17)18/h1-11,22H,12H2,(H,23,27).
What are the key properties of N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide?
N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide is sourced from PubChem (CID 164617675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).