(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H21N7O5S3 — CID 88528618

About (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88528618) has the molecular formula C23H21N7O5S3 and a molecular weight of 571.67 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88528618
• Molecular Formula: C23H21N7O5S3
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.08
• IUPAC Name: (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N\OC2C=CCC2)C(=O)NC2C(=O)N3C(C(=O)O)=C(S/C=C\c4cccnc4)CS[C@H]23)ns1
• InChI: InChI=1S/C23H21N7O5S3/c24-23-27-18(29-38-23)15(28-35-13-5-1-2-6-13)19(31)26-16-20(32)30-17(22(33)34)14(11-37-21(16)30)36-9-7-12-4-3-8-25-10-12/h1,3-5,7-10,13,16,21H,2,6,11H2,(H,26,31)(H,33,34)(H2,24,27,29)/b9-7-,28-15+/t13?,16?,21-/m1/s1
• InChIKey: DRVHGOAGSYBPGU-GNRTYMDQSA-N
• XLogP: 2.05
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88528618) is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N\OC2C=CCC2)C(=O)NC2C(=O)N3C(C(=O)O)=C(S/C=C\c4cccnc4)CS[C@H]23)ns1.

What is the InChIKey of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DRVHGOAGSYBPGU-GNRTYMDQSA-N. The full InChI is InChI=1S/C23H21N7O5S3/c24-23-27-18(29-38-23)15(28-35-13-5-1-2-6-13)19(31)26-16-20(32)30-17(22(33)34)14(11-37-21(16)30)36-9-7-12-4-3-8-25-10-12/h1,3-5,7-10,13,16,21H,2,6,11H2,(H,26,31)(H,33,34)(H2,24,27,29)/b9-7-,28-15+/t13?,16?,21-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88528618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).