N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

C25H23N3O5S — CID 126177751

IUPACN-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-22-12-11-20(28(31)32)15-21(22)26-24(30)18-7-9-19(10-8-18)25-27(23(29)16-34-25)14-13-17-5-3-2-4-6-17/h2-12,15,25H,13-14,16H2,1H3,(H,26,30)/t25-/m1/s1
InChIKeyBZOLIDWZRRYNAA-RUZDIDTESA-N
MW477.54 g/mol
LogP4.67
Rot. Bonds8

About N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (PubChem CID 126177751) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
PubChem CID126177751
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-22-12-11-20(28(31)32)15-21(22)26-24(30)18-7-9-19(10-8-18)25-27(23(29)16-34-25)14-13-17-5-3-2-4-6-17/h2-12,15,25H,13-14,16H2,1H3,(H,26,30)/t25-/m1/s1
InChIKeyBZOLIDWZRRYNAA-RUZDIDTESA-N
XLogP4.67
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.67
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-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (CID 126177751) is N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
The InChIKey is BZOLIDWZRRYNAA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-33-22-12-11-20(28(31)32)15-21(22)26-24(30)18-7-9-19(10-8-18)25-27(23(29)16-34-25)14-13-17-5-3-2-4-6-17/h2-12,15,25H,13-14,16H2,1H3,(H,26,30)/t25-/m1/s1.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?
N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 477.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 126177751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).