disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H22N10Na2O9S4 — CID 88753197

About disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88753197) has the molecular formula C19H22N10Na2O9S4 and a molecular weight of 708.69 g/mol. Its IUPAC name is disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88753197
• Molecular Formula: C19H22N10Na2O9S4
• Molecular Weight: 708.69 g/mol
• Exact Mass: 708.02
• IUPAC Name: disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@]1(OC)C(=O)N2C(C(=O)[O-])=C(C(CCCNS(=O)(=O)[O-])Sc3nn[nH]n3)CS[C@H]21)c1csc(N)n1.[Na+].[Na+]
• InChI: InChI=1S/C19H24N10O9S4.2Na/c1-37-19(23-13(30)11(26-38-2)9-7-40-17(20)22-9)15(33)29-12(14(31)32)8(6-39-16(19)29)10(41-18-24-27-28-25-18)4-3-5-21-42(34,35)36;;/h7,10,16,21H,3-6H2,1-2H3,(H2,20,22)(H,23,30)(H,31,32)(H,34,35,36)(H,24,25,27,28);;/q;2*+1/p-2/t10?,16-,19-;;/m0../s1
• InChIKey: XHCZKJNTMAFCJT-RUBYOWELSA-L
• XLogP: -9.03
• TPSA: 282.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.69
LogP ≤ 5	-9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88753197) is disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@]1(OC)C(=O)N2C(C(=O)[O-])=C(C(CCCNS(=O)(=O)[O-])Sc3nn[nH]n3)CS[C@H]21)c1csc(N)n1.[Na+].[Na+].

What is the InChIKey of disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XHCZKJNTMAFCJT-RUBYOWELSA-L. The full InChI is InChI=1S/C19H24N10O9S4.2Na/c1-37-19(23-13(30)11(26-38-2)9-7-40-17(20)22-9)15(33)29-12(14(31)32)8(6-39-16(19)29)10(41-18-24-27-28-25-18)4-3-5-21-42(34,35)36;;/h7,10,16,21H,3-6H2,1-2H3,(H2,20,22)(H,23,30)(H,31,32)(H,34,35,36)(H,24,25,27,28);;/q;2*+1/p-2/t10?,16-,19-;;/m0../s1.

What are the key properties of disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 708.69 g/mol, XLogP of -9.03, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methoxy-8-oxo-3-[4-(sulfonatoamino)-1-(2H-tetrazol-5-ylsulfanyl)butyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88753197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).