sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H21N4NaO5S — CID 23662804

IUPACsodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12.[Na+]
InChIInChI=1S/C25H22N4O5S.Na/c30-22-18(23-29(22)20(14-35-23)24(31)32)11-16-12-28-19-8-4-7-17(19)21(27-25(28)26-16)34-10-9-33-13-15-5-2-1-3-6-15;/h1-3,5-6,11-12,14,23H,4,7-10,13H2,(H,31,32);/q;+1/p-1/b18-11-;/t23-;/m1./s1
InChIKeyGZRSRPHLBHFTEC-PZUHYBIVSA-M
MW512.52 g/mol
LogP-1.29
Rot. Bonds8

About sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23662804) has the molecular formula C25H21N4NaO5S and a molecular weight of 512.52 g/mol. Its IUPAC name is sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23662804
Molecular FormulaC25H21N4NaO5S
Molecular Weight512.52 g/mol
Exact Mass512.11
IUPAC Namesodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12.[Na+]
InChIInChI=1S/C25H22N4O5S.Na/c30-22-18(23-29(22)20(14-35-23)24(31)32)11-16-12-28-19-8-4-7-17(19)21(27-25(28)26-16)34-10-9-33-13-15-5-2-1-3-6-15;/h1-3,5-6,11-12,14,23H,4,7-10,13H2,(H,31,32);/q;+1/p-1/b18-11-;/t23-;/m1./s1
InChIKeyGZRSRPHLBHFTEC-PZUHYBIVSA-M
XLogP-1.29
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23662804) is sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12.[Na+].
What is the InChIKey of sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GZRSRPHLBHFTEC-PZUHYBIVSA-M. The full InChI is InChI=1S/C25H22N4O5S.Na/c30-22-18(23-29(22)20(14-35-23)24(31)32)11-16-12-28-19-8-4-7-17(19)21(27-25(28)26-16)34-10-9-33-13-15-5-2-1-3-6-15;/h1-3,5-6,11-12,14,23H,4,7-10,13H2,(H,31,32);/q;+1/p-1/b18-11-;/t23-;/m1./s1.
What are the key properties of sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 512.52 g/mol, XLogP of -1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6Z)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23662804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).