sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H10N3NaO3S2 — CID 69327531

IUPACsodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CSC2C(=Cc3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIInChI=1S/C15H11N3O3S2.Na/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7;/h4-6,13H,1-3H2,(H,20,21);/q;+1/p-1
InChIKeyUUHONPDSVIOGSW-UHFFFAOYSA-M
MW367.39 g/mol
LogP-2.22
Rot. Bonds2

About sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 69327531) has the molecular formula C15H10N3NaO3S2 and a molecular weight of 367.39 g/mol. Its IUPAC name is sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID69327531
Molecular FormulaC15H10N3NaO3S2
Molecular Weight367.39 g/mol
Exact Mass367.01
IUPAC Namesodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CSC2C(=Cc3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIInChI=1S/C15H11N3O3S2.Na/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7;/h4-6,13H,1-3H2,(H,20,21);/q;+1/p-1
InChIKeyUUHONPDSVIOGSW-UHFFFAOYSA-M
XLogP-2.22
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-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 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 69327531) is sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CSC2C(=Cc3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+].
What is the InChIKey of sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UUHONPDSVIOGSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11N3O3S2.Na/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7;/h4-6,13H,1-3H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 367.39 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69327531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).