7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N10O8S3 — CID 12802982

About 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12802982) has the molecular formula C22H22N10O8S3 and a molecular weight of 650.68 g/mol. Its IUPAC name is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12802982
• Molecular Formula: C22H22N10O8S3
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.08
• IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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(CSc4nnnn4C/C(=N/O)C(=O)O)CSC23)cs1
• InChI: InChI=1S/C22H22N10O8S3/c23-21-24-12(8-42-21)13(28-40-10-3-1-2-4-10)16(33)25-14-17(34)32-15(20(37)38)9(6-41-18(14)32)7-43-22-26-29-30-31(22)5-11(27-39)19(35)36/h1,3,8,10,14,18,39H,2,4-7H2,(H2,23,24)(H,25,33)(H,35,36)(H,37,38)/b27-11-,28-13+
• InChIKey: AFMMGFGBZXTUNT-NGGFBPPISA-N
• XLogP: -0.40
• TPSA: 260.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12802982) is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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(CSc4nnnn4C/C(=N/O)C(=O)O)CSC23)cs1.

What is the InChIKey of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AFMMGFGBZXTUNT-NGGFBPPISA-N. The full InChI is InChI=1S/C22H22N10O8S3/c23-21-24-12(8-42-21)13(28-40-10-3-1-2-4-10)16(33)25-14-17(34)32-15(20(37)38)9(6-41-18(14)32)7-43-22-26-29-30-31(22)5-11(27-39)19(35)36/h1,3,8,10,14,18,39H,2,4-7H2,(H2,23,24)(H,25,33)(H,35,36)(H,37,38)/b27-11-,28-13+.

What are the key properties of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 650.68 g/mol, XLogP of -0.40, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(2Z)-2-carboxy-2-hydroxyiminoethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12802982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).