sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H12N3NaO4S — CID 23688042

IUPACsodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCCC5)C(=O)N12.[Na+]
InChIInChI=1S/C16H13N3O4S.Na/c20-14-9(15-18(14)11(7-24-15)16(21)22)5-8-6-13-19(17-8)10-3-1-2-4-12(10)23-13;/h5-7,15H,1-4H2,(H,21,22);/q;+1/p-1/b9-5-;/t15-;/m1./s1
InChIKeyNPWRPTZITOUBFZ-NCFGLPCCSA-M
MW365.35 g/mol
LogP-2.30
Rot. Bonds2

About sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23688042) has the molecular formula C16H12N3NaO4S and a molecular weight of 365.35 g/mol. Its IUPAC name is sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23688042
Molecular FormulaC16H12N3NaO4S
Molecular Weight365.35 g/mol
Exact Mass365.04
IUPAC Namesodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCCC5)C(=O)N12.[Na+]
InChIInChI=1S/C16H13N3O4S.Na/c20-14-9(15-18(14)11(7-24-15)16(21)22)5-8-6-13-19(17-8)10-3-1-2-4-12(10)23-13;/h5-7,15H,1-4H2,(H,21,22);/q;+1/p-1/b9-5-;/t15-;/m1./s1
InChIKeyNPWRPTZITOUBFZ-NCFGLPCCSA-M
XLogP-2.30
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-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 (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23688042) is sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCCC5)C(=O)N12.[Na+].
What is the InChIKey of sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NPWRPTZITOUBFZ-NCFGLPCCSA-M. The full InChI is InChI=1S/C16H13N3O4S.Na/c20-14-9(15-18(14)11(7-24-15)16(21)22)5-8-6-13-19(17-8)10-3-1-2-4-12(10)23-13;/h5-7,15H,1-4H2,(H,21,22);/q;+1/p-1/b9-5-;/t15-;/m1./s1.
What are the key properties of sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 365.35 g/mol, XLogP of -2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).