2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide

C16H17N3O10S — CID 131997089

IUPAC2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC1OC(COO)C(O)C(O)C1O
InChIInChI=1S/C16H17N3O10S/c20-11-9(6-27-26)29-15(13(22)12(11)21)28-8-4-2-1-3-7(8)14(23)18-16-17-5-10(30-16)19(24)25/h1-5,9,11-13,15,20-22,26H,6H2,(H,17,18,23)
InChIKeyUYNMQVNAHYKVKM-UHFFFAOYSA-N
MW443.39 g/mol
LogP-0.02
Rot. Bonds7

About 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide

2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 131997089) has the molecular formula C16H17N3O10S and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID131997089
Molecular FormulaC16H17N3O10S
Molecular Weight443.39 g/mol
Exact Mass443.06
IUPAC Name2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC1OC(COO)C(O)C(O)C1O
InChIInChI=1S/C16H17N3O10S/c20-11-9(6-27-26)29-15(13(22)12(11)21)28-8-4-2-1-3-7(8)14(23)18-16-17-5-10(30-16)19(24)25/h1-5,9,11-13,15,20-22,26H,6H2,(H,17,18,23)
InChIKeyUYNMQVNAHYKVKM-UHFFFAOYSA-N
XLogP-0.02
TPSA193.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 131997089) is 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC1OC(COO)C(O)C(O)C1O.
What is the InChIKey of 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is UYNMQVNAHYKVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O10S/c20-11-9(6-27-26)29-15(13(22)12(11)21)28-8-4-2-1-3-7(8)14(23)18-16-17-5-10(30-16)19(24)25/h1-5,9,11-13,15,20-22,26H,6H2,(H,17,18,23).
What are the key properties of 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 443.39 g/mol, XLogP of -0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 131997089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).