(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate

C14H15N3O5S — CID 54225433

IUPAC(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate
SMILESO=C(OCN1C(=O)C2=C(C3CCC2CC3)S1(=O)=O)c1ncc[nH]1
InChIInChI=1S/C14H15N3O5S/c18-13-10-8-1-3-9(4-2-8)11(10)23(20,21)17(13)7-22-14(19)12-15-5-6-16-12/h5-6,8-9H,1-4,7H2,(H,15,16)
InChIKeyQFNBRZCTCYSTKP-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.77
Rot. Bonds3

About (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate

(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate (PubChem CID 54225433) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate.

Molecular Properties

Compound Name(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate
PubChem CID54225433
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate
SMILESO=C(OCN1C(=O)C2=C(C3CCC2CC3)S1(=O)=O)c1ncc[nH]1
InChIInChI=1S/C14H15N3O5S/c18-13-10-8-1-3-9(4-2-8)11(10)23(20,21)17(13)7-22-14(19)12-15-5-6-16-12/h5-6,8-9H,1-4,7H2,(H,15,16)
InChIKeyQFNBRZCTCYSTKP-UHFFFAOYSA-N
XLogP0.77
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate?
The IUPAC name of (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate (CID 54225433) is (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate.
What is the SMILES notation for (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate?
The canonical SMILES for (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate is O=C(OCN1C(=O)C2=C(C3CCC2CC3)S1(=O)=O)c1ncc[nH]1.
What is the InChIKey of (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate?
The InChIKey is QFNBRZCTCYSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c18-13-10-8-1-3-9(4-2-8)11(10)23(20,21)17(13)7-22-14(19)12-15-5-6-16-12/h5-6,8-9H,1-4,7H2,(H,15,16).
What are the key properties of (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate?
(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate has a molecular weight of 337.36 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate is sourced from PubChem (CID 54225433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).