N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C12H9N3O5S — CID 2950802

IUPACN-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1
InChIInChI=1S/C12H9N3O5S/c16-11(14-12-13-5-10(21-12)15(17)18)9-6-19-7-3-1-2-4-8(7)20-9/h1-5,9H,6H2,(H,13,14,16)
InChIKeyUJQWTYBGEWAHFC-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.83
Rot. Bonds3

About N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2950802) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2950802
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1
InChIInChI=1S/C12H9N3O5S/c16-11(14-12-13-5-10(21-12)15(17)18)9-6-19-7-3-1-2-4-8(7)20-9/h1-5,9H,6H2,(H,13,14,16)
InChIKeyUJQWTYBGEWAHFC-UHFFFAOYSA-N
XLogP1.83
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.83
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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Related Compounds

2-(4-chlorophenoxy)-N-(5-nitro-2-thiazolyl)acetamide
CID 3148028
N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide
CID 2947324
N-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3909324
[2-[(5-Nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4274507
2-methyl-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2989515
N-(5-nitro-1,3-thiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 127050756
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758
N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 235332
2-(2-methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 2066627
N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71695127
2-(3-fluorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 21537905
[2-[(5-Nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23733190

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2950802) is N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UJQWTYBGEWAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-11(14-12-13-5-10(21-12)15(17)18)9-6-19-7-3-1-2-4-8(7)20-9/h1-5,9H,6H2,(H,13,14,16).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 307.29 g/mol, XLogP of 1.83, 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)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2950802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).