sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H18N7NaO5S4 — CID 139691363

About sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139691363) has the molecular formula C18H18N7NaO5S4 and a molecular weight of 563.64 g/mol. Its IUPAC name is sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139691363
• Molecular Formula: C18H18N7NaO5S4
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.01
• IUPAC Name: sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCc3csc(N)n3)CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C18H19N7O5S4.Na/c1-30-24-10(8-5-34-18(20)22-8)13(26)23-11-14(27)25-12(16(28)29)9(6-32-15(11)25)31-3-2-7-4-33-17(19)21-7;/h4-5,11,15H,2-3,6H2,1H3,(H2,19,21)(H2,20,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-10-;/t11-,15-;/m1./s1
• InChIKey: DOSBQTRFIHRHPL-WMHYISDYSA-M
• XLogP: -3.54
• TPSA: 188.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139691363) is sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCCc3csc(N)n3)CS[C@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DOSBQTRFIHRHPL-WMHYISDYSA-M. The full InChI is InChI=1S/C18H19N7O5S4.Na/c1-30-24-10(8-5-34-18(20)22-8)13(26)23-11-14(27)25-12(16(28)29)9(6-32-15(11)25)31-3-2-7-4-33-17(19)21-7;/h4-5,11,15H,2-3,6H2,1H3,(H2,19,21)(H2,20,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-10-;/t11-,15-;/m1./s1.

What are the key properties of sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 563.64 g/mol, XLogP of -3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-3-[2-(2-amino-1,3-thiazol-4-yl)ethylsulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139691363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).