(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H22N8O6S3 — CID 139879795

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139879795) has the molecular formula C21H22N8O6S3 and a molecular weight of 578.66 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139879795
• Molecular Formula: C21H22N8O6S3
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.08
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sccn4c3CCO)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C21H22N8O6S3/c1-2-35-25-13(16-24-21(22)38-26-16)17(31)23-14-18(32)29-15(20(33)34)10(9-37-19(14)29)7-27-8-12-28(4-6-36-12)11(27)3-5-30/h4,6,8,14,19,30H,2-3,5,7,9H2,1H3,(H3-,22,23,24,26,31,33,34)/b25-13-/t14-,19-/m1/s1
• InChIKey: IAHZRTPRMIOVEE-AJTBVOQUSA-N
• XLogP: -1.90
• TPSA: 191.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139879795) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sccn4c3CCO)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IAHZRTPRMIOVEE-AJTBVOQUSA-N. The full InChI is InChI=1S/C21H22N8O6S3/c1-2-35-25-13(16-24-21(22)38-26-16)17(31)23-14-18(32)29-15(20(33)34)10(9-37-19(14)29)7-27-8-12-28(4-6-36-12)11(27)3-5-30/h4,6,8,14,19,30H,2-3,5,7,9H2,1H3,(H3-,22,23,24,26,31,33,34)/b25-13-/t14-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 578.66 g/mol, XLogP of -1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139879795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).