7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate

C26H30N6O11S3 — CID 10349751

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (PubChem CID 10349751) has the molecular formula C26H30N6O11S3 and a molecular weight of 698.76 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• PubChem CID: 10349751
• Molecular Formula: C26H30N6O11S3
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.11
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
• SMILES: CC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)C3CO2)cc1.O=S(=O)([O-])O
• InChI: InChI=1S/C26H28N6O7S2.H2O4S/c1-14(33)10-31-8-6-16(7-9-31)40-13-19-22(25(36)37)32-18(11-38-19)21(24(32)35)29-23(34)20(17-12-41-26(27)28-17)30-39-15-4-2-3-5-15;1-5(2,3)4/h6-9,12,15,18,21H,2-5,10-11,13H2,1H3,(H3-,27,28,29,34,36,37);(H2,1,2,3,4)/b30-20-
• InChIKey: ZRRSHHTUEMQMNA-NKZYNRQGSA-N
• XLogP: 0.08
• TPSA: 254.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate (CID 10349751) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate is CC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)C3CO2)cc1.O=S(=O)([O-])O.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

The InChIKey is ZRRSHHTUEMQMNA-NKZYNRQGSA-N. The full InChI is InChI=1S/C26H28N6O7S2.H2O4S/c1-14(33)10-31-8-6-16(7-9-31)40-13-19-22(25(36)37)32-18(11-38-19)21(24(32)35)29-23(34)20(17-12-41-26(27)28-17)30-39-15-4-2-3-5-15;1-5(2,3)4/h6-9,12,15,18,21H,2-5,10-11,13H2,1H3,(H3-,27,28,29,34,36,37);(H2,1,2,3,4)/b30-20-;.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate has a molecular weight of 698.76 g/mol, XLogP of 0.08, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate is sourced from PubChem (CID 10349751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).