7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24N6O6S2 — CID 10325108

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10325108) has the molecular formula C23H24N6O6S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10325108
• Molecular Formula: C23H24N6O6S2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.12
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2CCCC2)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4ccncc4)OCC23)cs1
• InChI: InChI=1S/C23H24N6O6S2/c24-23-26-14(10-37-23)17(28-35-12-3-1-2-4-12)20(30)27-18-15-9-34-16(11-36-13-5-7-25-8-6-13)19(22(32)33)29(15)21(18)31/h5-8,10,12,15,18H,1-4,9,11H2,(H2,24,26)(H,27,30)(H,32,33)/b28-17-
• InChIKey: PIKABILOKIOUEU-QRQIAZFYSA-N
• XLogP: 1.60
• TPSA: 169.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	1.60
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'}

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-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10325108) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OC2CCCC2)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4ccncc4)OCC23)cs1.

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

The InChIKey is PIKABILOKIOUEU-QRQIAZFYSA-N. The full InChI is InChI=1S/C23H24N6O6S2/c24-23-26-14(10-37-23)17(28-35-12-3-1-2-4-12)20(30)27-18-15-9-34-16(11-36-13-5-7-25-8-6-13)19(22(32)33)29(15)21(18)31/h5-8,10,12,15,18H,1-4,9,11H2,(H2,24,26)(H,27,30)(H,32,33)/b28-17-.

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

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 544.62 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10325108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).