N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C11H7N3O5S — CID 3126531

IUPACN-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H7N3O5S/c15-10(13-11-12-4-9(20-11)14(16)17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H,12,13,15)
InChIKeyBQBORCXDKZDXKB-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.03
Rot. Bonds3

About N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 3126531) has the molecular formula C11H7N3O5S and a molecular weight of 293.26 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID3126531
Molecular FormulaC11H7N3O5S
Molecular Weight293.26 g/mol
Exact Mass293.01
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H7N3O5S/c15-10(13-11-12-4-9(20-11)14(16)17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H,12,13,15)
InChIKeyBQBORCXDKZDXKB-UHFFFAOYSA-N
XLogP2.03
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 3126531) is N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is BQBORCXDKZDXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O5S/c15-10(13-11-12-4-9(20-11)14(16)17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H,12,13,15).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 293.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3126531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).