(6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H25N8O6S4+ — CID 123607902

About (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123607902) has the molecular formula C24H25N8O6S4+ and a molecular weight of 649.78 g/mol. Its IUPAC name is (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123607902
• Molecular Formula: C24H25N8O6S4+
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.08
• IUPAC Name: (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C/OCc1nc(/C(=N\OCC)C(NO)[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(-c5cc[n+](C)cc5)cs4)CS[C@H]23)ns1
• InChI: InChI=1S/C24H24N8O6S4/c1-3-38-29-18(20-27-15(42-30-20)8-37-11-25)17(28-36)16-21(33)32-19(23(34)35)14(10-39-22(16)32)41-24-26-13(9-40-24)12-4-6-31(2)7-5-12/h4-7,9,11,16-17,22,25,28,36H,3,8,10H2,1-2H3/p+1/b25-11+,29-18-/t16-,17?,22-/m1/s1
• InChIKey: CHNBAVQZRHJZPR-OWYRTEJXSA-O
• XLogP: 2.32
• TPSA: 187.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123607902) is (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C/OCc1nc(/C(=N\OCC)C(NO)[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(-c5cc[n+](C)cc5)cs4)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CHNBAVQZRHJZPR-OWYRTEJXSA-O. The full InChI is InChI=1S/C24H24N8O6S4/c1-3-38-29-18(20-27-15(42-30-20)8-37-11-25)17(28-36)16-21(33)32-19(23(34)35)14(10-39-22(16)32)41-24-26-13(9-40-24)12-4-6-31(2)7-5-12/h4-7,9,11,16-17,22,25,28,36H,3,8,10H2,1-2H3/p+1/b25-11+,29-18-/t16-,17?,22-/m1/s1.

What are the key properties of (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 649.78 g/mol, XLogP of 2.32, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(2Z)-2-ethoxyimino-1-(hydroxyamino)-2-[5-(methanimidoyloxymethyl)-1,2,4-thiadiazol-3-yl]ethyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123607902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).