[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate

C15H11N3O5S — CID 6926542

IUPAC[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate
SMILESO=C(O[C@@H]1CSc2nc3ccccc3n2C1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H11N3O5S/c19-14(12-5-6-13(23-12)18(20)21)22-9-7-17-11-4-2-1-3-10(11)16-15(17)24-8-9/h1-6,9H,7-8H2/t9-/m0/s1
InChIKeyRAAQJVMNSFJGLY-VIFPVBQESA-N
MW345.34 g/mol
LogP2.87
Rot. Bonds3

About [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate

[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate (PubChem CID 6926542) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate
PubChem CID6926542
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate
SMILESO=C(O[C@@H]1CSc2nc3ccccc3n2C1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H11N3O5S/c19-14(12-5-6-13(23-12)18(20)21)22-9-7-17-11-4-2-1-3-10(11)16-15(17)24-8-9/h1-6,9H,7-8H2/t9-/m0/s1
InChIKeyRAAQJVMNSFJGLY-VIFPVBQESA-N
XLogP2.87
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate (CID 6926542) is [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate is O=C(O[C@@H]1CSc2nc3ccccc3n2C1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is RAAQJVMNSFJGLY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11N3O5S/c19-14(12-5-6-13(23-12)18(20)21)22-9-7-17-11-4-2-1-3-10(11)16-15(17)24-8-9/h1-6,9H,7-8H2/t9-/m0/s1.
What are the key properties of [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate?
[(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 6926542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).