sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H10N3NaO3S2 — CID 23671165

IUPACsodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+]
InChIInChI=1S/C17H11N3O3S2.Na/c1-8-2-3-11-13(4-8)25-17-18-9(6-19(11)17)5-10-14(21)20-12(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
InChIKeyFMUADCKWHCHFKD-BUROSNQKSA-M
MW391.41 g/mol
LogP-1.25
Rot. Bonds2

About sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23671165) has the molecular formula C17H10N3NaO3S2 and a molecular weight of 391.41 g/mol. Its IUPAC name is sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23671165
Molecular FormulaC17H10N3NaO3S2
Molecular Weight391.41 g/mol
Exact Mass391.01
IUPAC Namesodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+]
InChIInChI=1S/C17H11N3O3S2.Na/c1-8-2-3-11-13(4-8)25-17-18-9(6-19(11)17)5-10-14(21)20-12(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
InChIKeyFMUADCKWHCHFKD-BUROSNQKSA-M
XLogP-1.25
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-1.25
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)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-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)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23671165) is sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+].
What is the InChIKey of sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FMUADCKWHCHFKD-BUROSNQKSA-M. The full InChI is InChI=1S/C17H11N3O3S2.Na/c1-8-2-3-11-13(4-8)25-17-18-9(6-19(11)17)5-10-14(21)20-12(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1.
What are the key properties of sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 391.41 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6Z)-6-[(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23671165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).