diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate

C12H12N4O6S2 — CID 22132842

IUPACdiethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(Sc2ncc([N+](=O)[O-])s2)[nH]c1C(=O)OCC
InChIInChI=1S/C12H12N4O6S2/c1-3-21-9(17)7-8(10(18)22-4-2)15-11(14-7)24-12-13-5-6(23-12)16(19)20/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyPVYYGVGNEFVGSS-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.28
Rot. Bonds7

About diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate

diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate (PubChem CID 22132842) has the molecular formula C12H12N4O6S2 and a molecular weight of 372.38 g/mol. Its IUPAC name is diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate
PubChem CID22132842
Molecular FormulaC12H12N4O6S2
Molecular Weight372.38 g/mol
Exact Mass372.02
IUPAC Namediethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(Sc2ncc([N+](=O)[O-])s2)[nH]c1C(=O)OCC
InChIInChI=1S/C12H12N4O6S2/c1-3-21-9(17)7-8(10(18)22-4-2)15-11(14-7)24-12-13-5-6(23-12)16(19)20/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyPVYYGVGNEFVGSS-UHFFFAOYSA-N
XLogP2.28
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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 diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate (CID 22132842) is diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate is CCOC(=O)c1nc(Sc2ncc([N+](=O)[O-])s2)[nH]c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate?
The InChIKey is PVYYGVGNEFVGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S2/c1-3-21-9(17)7-8(10(18)22-4-2)15-11(14-7)24-12-13-5-6(23-12)16(19)20/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate?
diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 22132842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).