oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one

C24H28N4O10S — CID 70002766

About oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one

oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 70002766) has the molecular formula C24H28N4O10S and a molecular weight of 564.57 g/mol. Its IUPAC name is oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 70002766
• Molecular Formula: C24H28N4O10S
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.15
• IUPAC Name: oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
• SMILES: O=C(O)C(=O)O.O=C(O)C(=O)O.O=C1OCCN1CCN1CCC(=C2c3sccc3CCn3ccnc32)CC1
• InChI: InChI=1S/C20H24N4O2S.2C2H2O4/c25-20-24(12-13-26-20)11-10-22-6-1-15(2-7-22)17-18-16(4-14-27-18)3-8-23-9-5-21-19(17)23;2*3-1(4)2(5)6/h4-5,9,14H,1-3,6-8,10-13H2;2*(H,3,4)(H,5,6)
• InChIKey: SVGBCJRGFMAXML-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 199.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 70002766) is oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C1OCCN1CCN1CCC(=C2c3sccc3CCn3ccnc32)CC1.

What is the InChIKey of oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?

The InChIKey is SVGBCJRGFMAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.2C2H2O4/c25-20-24(12-13-26-20)11-10-22-6-1-15(2-7-22)17-18-16(4-14-27-18)3-8-23-9-5-21-19(17)23;2*3-1(4)2(5)6/h4-5,9,14H,1-3,6-8,10-13H2;2*(H,3,4)(H,5,6).

What are the key properties of oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?

oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 564.57 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70002766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).