sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H12N3NaO6S — CID 10067130

IUPACsodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2C(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)N2C1C(=O)[O-].[Na+]
InChIInChI=1S/C13H13N3O6S.Na/c1-13(2)9(12(18)19)15-10(17)8(11(15)23-13)14-5-6-3-4-7(22-6)16(20)21;/h3-5,8-9,11H,1-2H3,(H,18,19);/q;+1/p-1/b14-5+;
InChIKeyYKKORVLSSIWCSJ-OCSIRBNJSA-M
MW361.31 g/mol
LogP-3.21
Rot. Bonds4

About sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10067130) has the molecular formula C13H12N3NaO6S and a molecular weight of 361.31 g/mol. Its IUPAC name is sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10067130
Molecular FormulaC13H12N3NaO6S
Molecular Weight361.31 g/mol
Exact Mass361.03
IUPAC Namesodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2C(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)N2C1C(=O)[O-].[Na+]
InChIInChI=1S/C13H13N3O6S.Na/c1-13(2)9(12(18)19)15-10(17)8(11(15)23-13)14-5-6-3-4-7(22-6)16(20)21;/h3-5,8-9,11H,1-2H3,(H,18,19);/q;+1/p-1/b14-5+;
InChIKeyYKKORVLSSIWCSJ-OCSIRBNJSA-M
XLogP-3.21
TPSA129.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10067130) is sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2C(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)N2C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YKKORVLSSIWCSJ-OCSIRBNJSA-M. The full InChI is InChI=1S/C13H13N3O6S.Na/c1-13(2)9(12(18)19)15-10(17)8(11(15)23-13)14-5-6-3-4-7(22-6)16(20)21;/h3-5,8-9,11H,1-2H3,(H,18,19);/q;+1/p-1/b14-5+;.
What are the key properties of sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 361.31 g/mol, XLogP of -3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethyl-6-[(5-nitrofuran-2-yl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10067130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).