bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate

C40H40N14O14S5 — CID 131717271

About bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate

bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate (PubChem CID 131717271) has the molecular formula C40H40N14O14S5 and a molecular weight of 1101.18 g/mol. Its IUPAC name is bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate.

Molecular Properties

• Compound Name: bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate
• PubChem CID: 131717271
• Molecular Formula: C40H40N14O14S5
• Molecular Weight: 1101.18 g/mol
• Exact Mass: 1100.15
• IUPAC Name: bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1.C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C20H19N7O5S2.H2O4S/c2*1-2-8-32-24-12(15-23-20(21)34-25-15)16(28)22-13-17(29)27-14(19(30)31)11(10-33-18(13)27)9-26-6-4-3-5-7-26;1-5(2,3)4/h2*2-7,13,18H,1,8-10H2,(H3-,21,22,23,25,28,30,31);(H2,1,2,3,4)/t2*13?,18-;/m11./s1
• InChIKey: BJGFGXVMEZCXFO-ROEKGZBPSA-N
• XLogP: -1.83
• TPSA: 408.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.18
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate?

The IUPAC name of bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate (CID 131717271) is bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate.

What is the SMILES notation for bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate?

The canonical SMILES for bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1.C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1.O=S(=O)([O-])[O-].

What is the InChIKey of bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate?

The InChIKey is BJGFGXVMEZCXFO-ROEKGZBPSA-N. The full InChI is InChI=1S/2C20H19N7O5S2.H2O4S/c2*1-2-8-32-24-12(15-23-20(21)34-25-15)16(28)22-13-17(29)27-14(19(30)31)11(10-33-18(13)27)9-26-6-4-3-5-7-26;1-5(2,3)4/h2*2-7,13,18H,1,8-10H2,(H3-,21,22,23,25,28,30,31);(H2,1,2,3,4)/t2*13?,18-;/m11./s1.

What are the key properties of bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate?

bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate has a molecular weight of 1101.18 g/mol, XLogP of -1.83, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);sulfate is sourced from PubChem (CID 131717271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).