(2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid

C19H24N8O10S3 — CID 175687876

About (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid

(2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid (PubChem CID 175687876) has the molecular formula C19H24N8O10S3 and a molecular weight of 620.65 g/mol. Its IUPAC name is (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid.

Molecular Properties

• Compound Name: (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid
• PubChem CID: 175687876
• Molecular Formula: C19H24N8O10S3
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.08
• IUPAC Name: (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid
• SMILES: CO/N=C(C(\[O-])=N\[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)/c1csc(N)n1.O=S(=O)(O)O
• InChI: InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32);(H2,1,2,3,4)/b24-12-;/t13-,17-;/m1./s1
• InChIKey: PFMOESPYOJZCSI-GRHXURATSA-N
• XLogP: -2.83
• TPSA: 283.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid?

The IUPAC name of (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid (CID 175687876) is (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid.

What is the SMILES notation for (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid?

The canonical SMILES for (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid is CO/N=C(C(\[O-])=N\[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)/c1csc(N)n1.O=S(=O)(O)O.

What is the InChIKey of (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid?

The InChIKey is PFMOESPYOJZCSI-GRHXURATSA-N. The full InChI is InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32);(H2,1,2,3,4)/b24-12-;/t13-,17-;/m1./s1.

What are the key properties of (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid?

(2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid has a molecular weight of 620.65 g/mol, XLogP of -2.83, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanimidate;sulfuric acid is sourced from PubChem (CID 175687876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).