sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H34N7NaO11S2 — CID 142944545

About sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142944545) has the molecular formula C30H34N7NaO11S2 and a molecular weight of 755.76 g/mol. Its IUPAC name is sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142944545
• Molecular Formula: C30H34N7NaO11S2
• Molecular Weight: 755.76 g/mol
• Exact Mass: 755.17
• IUPAC Name: sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)/C(=N\O)c1nsc(N)n1.Cc1oc(=O)oc1COC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)C(C(C)C)C4SC3)C2=O)C1.[Na+]
• InChI: InChI=1S/C25H29N3O9S.C5H6N4O2S.Na/c1-12(2)18-21(30)28-19(23(31)32)15(11-38-22(18)28)8-14-4-7-27(20(14)29)16-5-6-26(9-16)24(33)35-10-17-13(3)36-25(34)37-17;1-2(10)3(8-11)4-7-5(6)12-9-4;/h8,12,16,18,22H,4-7,9-11H2,1-3H3,(H,31,32);11H,1H3,(H2,6,7,9);/q;;+1/p-1/b14-8+;8-3+
• InChIKey: JLKVSVNIRWTHKK-WIJVFQJUSA-M
• XLogP: -2.51
• TPSA: 255.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.76
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142944545) is sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)/C(=N\O)c1nsc(N)n1.Cc1oc(=O)oc1COC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)C(C(C)C)C4SC3)C2=O)C1.[Na+].

What is the InChIKey of sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JLKVSVNIRWTHKK-WIJVFQJUSA-M. The full InChI is InChI=1S/C25H29N3O9S.C5H6N4O2S.Na/c1-12(2)18-21(30)28-19(23(31)32)15(11-38-22(18)28)8-14-4-7-27(20(14)29)16-5-6-26(9-16)24(33)35-10-17-13(3)36-25(34)37-17;1-2(10)3(8-11)4-7-5(6)12-9-4;/h8,12,16,18,22H,4-7,9-11H2,1-3H3,(H,31,32);11H,1H3,(H2,6,7,9);/q;;+1/p-1/b14-8+;8-3+;.

What are the key properties of sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 755.76 g/mol, XLogP of -2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(1Z)-1-(5-amino-1,2,4-thiadiazol-3-yl)-1-hydroxyiminopropan-2-one;3-[(E)-[1-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142944545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).