2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide

C18H14N6O6S — CID 46935203

IUPAC2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O6S/c25-16(9-21-15-5-4-14(24(29)30)7-12(15)8-19-21)20-22-17(26)10-31-18(22)11-2-1-3-13(6-11)23(27)28/h1-8,18H,9-10H2,(H,20,25)
InChIKeyXWKVMAJFOFFXML-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.16
Rot. Bonds6

About 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide

2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 46935203) has the molecular formula C18H14N6O6S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID46935203
Molecular FormulaC18H14N6O6S
Molecular Weight442.41 g/mol
Exact Mass442.07
IUPAC Name2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O6S/c25-16(9-21-15-5-4-14(24(29)30)7-12(15)8-19-21)20-22-17(26)10-31-18(22)11-2-1-3-13(6-11)23(27)28/h1-8,18H,9-10H2,(H,20,25)
InChIKeyXWKVMAJFOFFXML-UHFFFAOYSA-N
XLogP2.16
TPSA153.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 46935203) is 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XWKVMAJFOFFXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O6S/c25-16(9-21-15-5-4-14(24(29)30)7-12(15)8-19-21)20-22-17(26)10-31-18(22)11-2-1-3-13(6-11)23(27)28/h1-8,18H,9-10H2,(H,20,25).
What are the key properties of 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 442.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 46935203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).