(6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H23ClN7O6S2+ — CID 87236776

About (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87236776) has the molecular formula C24H23ClN7O6S2+ and a molecular weight of 605.08 g/mol. Its IUPAC name is (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87236776
• Molecular Formula: C24H23ClN7O6S2+
• Molecular Weight: 605.08 g/mol
• Exact Mass: 604.08
• IUPAC Name: (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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+]3ccn4c(C(C)=O)cc(Cl)c4c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H22ClN7O6S2/c1-3-38-29-17(14-10-40-24(26)27-14)20(34)28-18-21(35)32-19(23(36)37)12(9-39-22(18)32)7-30-4-5-31-15(11(2)33)6-13(25)16(31)8-30/h4-6,8,10,18,22H,3,7,9H2,1-2H3,(H3-,26,27,28,34,36,37)/p+1/b29-17-/t18-,22+/m1/s1
• InChIKey: PAELGCYOCMJSFC-AAMLVXRUSA-O
• XLogP: 1.30
• TPSA: 172.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.08
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87236776) is (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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 (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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+]3ccn4c(C(C)=O)cc(Cl)c4c3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is PAELGCYOCMJSFC-AAMLVXRUSA-O. The full InChI is InChI=1S/C24H22ClN7O6S2/c1-3-38-29-17(14-10-40-24(26)27-14)20(34)28-18-21(35)32-19(23(36)37)12(9-39-22(18)32)7-30-4-5-31-15(11(2)33)6-13(25)16(31)8-30/h4-6,8,10,18,22H,3,7,9H2,1-2H3,(H3-,26,27,28,34,36,37)/p+1/b29-17-/t18-,22+/m1/s1.

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

(6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.08 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87236776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).