[3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate

C16H15N3O10S — CID 131998890

IUPAC[3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate
SMILESO=COC1OC(Oc2ccccc2C(=O)Nc2ncc([N+](=O)[O-])s2)C(O)C(O)C1O
InChIInChI=1S/C16H15N3O10S/c20-6-27-14-11(22)10(21)12(23)15(29-14)28-8-4-2-1-3-7(8)13(24)18-16-17-5-9(30-16)19(25)26/h1-6,10-12,14-15,21-23H,(H,17,18,24)
InChIKeyDOWOMYMUXQTVLS-UHFFFAOYSA-N
MW441.37 g/mol
LogP-0.38
Rot. Bonds7

About [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate

[3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate (PubChem CID 131998890) has the molecular formula C16H15N3O10S and a molecular weight of 441.37 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate
PubChem CID131998890
Molecular FormulaC16H15N3O10S
Molecular Weight441.37 g/mol
Exact Mass441.05
IUPAC Name[3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate
SMILESO=COC1OC(Oc2ccccc2C(=O)Nc2ncc([N+](=O)[O-])s2)C(O)C(O)C1O
InChIInChI=1S/C16H15N3O10S/c20-6-27-14-11(22)10(21)12(23)15(29-14)28-8-4-2-1-3-7(8)13(24)18-16-17-5-9(30-16)19(25)26/h1-6,10-12,14-15,21-23H,(H,17,18,24)
InChIKeyDOWOMYMUXQTVLS-UHFFFAOYSA-N
XLogP-0.38
TPSA190.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate?
The IUPAC name of [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate (CID 131998890) is [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate?
The canonical SMILES for [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate is O=COC1OC(Oc2ccccc2C(=O)Nc2ncc([N+](=O)[O-])s2)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate?
The InChIKey is DOWOMYMUXQTVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O10S/c20-6-27-14-11(22)10(21)12(23)15(29-14)28-8-4-2-1-3-7(8)13(24)18-16-17-5-9(30-16)19(25)26/h1-6,10-12,14-15,21-23H,(H,17,18,24).
What are the key properties of [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate?
[3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate has a molecular weight of 441.37 g/mol, XLogP of -0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxan-2-yl] formate is sourced from PubChem (CID 131998890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).