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

C22H23N8O7S3+ — CID 139879579

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

(6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139879579) has the molecular formula C22H23N8O7S3+ and a molecular weight of 607.68 g/mol. Its IUPAC name is (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139879579
• Molecular Formula: C22H23N8O7S3+
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.08
• IUPAC Name: (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4sccn4c3COC(C)=O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C22H22N8O7S3/c1-3-37-26-14(17-25-22(23)40-27-17)18(32)24-15-19(33)30-16(21(34)35)11(9-39-20(15)30)6-28-7-13-29(4-5-38-13)12(28)8-36-10(2)31/h4-5,7,15,20H,3,6,8-9H2,1-2H3,(H3-,23,24,25,27,32,34,35)/p+1/b26-14-/t15-,20-/m1/s1
• InChIKey: QDAMACUGNHTHFG-RUEJZAJCSA-O
• XLogP: -0.04
• TPSA: 194.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	-0.04
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)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139879579) is (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4sccn4c3COC(C)=O)CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is QDAMACUGNHTHFG-RUEJZAJCSA-O. The full InChI is InChI=1S/C22H22N8O7S3/c1-3-37-26-14(17-25-22(23)40-27-17)18(32)24-15-19(33)30-16(21(34)35)11(9-39-20(15)30)6-28-7-13-29(4-5-38-13)12(28)8-36-10(2)31/h4-5,7,15,20H,3,6,8-9H2,1-2H3,(H3-,23,24,25,27,32,34,35)/p+1/b26-14-/t15-,20-/m1/s1.

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

(6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of -0.04, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-(acetyloxymethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139879579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).