(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H22N8O6S2 — CID 88648678

About (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88648678) has the molecular formula C22H22N8O6S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88648678
• Molecular Formula: C22H22N8O6S2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.11
• IUPAC Name: (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNC(=O)c1cc[n+](CC=CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC)c4nsc(N)n4)[C@@H]3SC2)cc1
• InChI: InChI=1S/C22H22N8O6S2/c1-24-17(31)11-5-8-29(9-6-11)7-3-4-12-10-37-20-14(19(33)30(20)15(12)21(34)35)25-18(32)13(27-36-2)16-26-22(23)38-28-16/h3-6,8-9,14,20H,7,10H2,1-2H3,(H4-,23,24,25,26,28,31,32,34,35)/b4-3?,27-13-/t14?,20-/m0/s1
• InChIKey: YJNMTCNVPPNSEM-XIIZPWOUSA-N
• XLogP: -2.22
• TPSA: 195.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88648678) is (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNC(=O)c1cc[n+](CC=CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC)c4nsc(N)n4)[C@@H]3SC2)cc1.

What is the InChIKey of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YJNMTCNVPPNSEM-XIIZPWOUSA-N. The full InChI is InChI=1S/C22H22N8O6S2/c1-24-17(31)11-5-8-29(9-6-11)7-3-4-12-10-37-20-14(19(33)30(20)15(12)21(34)35)25-18(32)13(27-36-2)16-26-22(23)38-28-16/h3-6,8-9,14,20H,7,10H2,1-2H3,(H4-,23,24,25,26,28,31,32,34,35)/b4-3?,27-13-/t14?,20-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 558.60 g/mol, XLogP of -2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-[4-(methylcarbamoyl)pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88648678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).