(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23N9O7S3 — CID 88675867

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675867) has the molecular formula C23H23N9O7S3 and a molecular weight of 633.69 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675867
• Molecular Formula: C23H23N9O7S3
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.09
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]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(CSc4nnnn4/C=C/CC(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C23H23N9O7S3/c24-22-25-13(10-41-22)15(28-39-12-4-1-2-5-12)18(35)26-16-19(36)32-17(21(37)38)11(8-40-20(16)32)9-42-23-27-29-30-31(23)7-3-6-14(33)34/h1,3-4,7,10,12,16,20H,2,5-6,8-9H2,(H2,24,25)(H,26,35)(H,33,34)(H,37,38)/b7-3+,28-15-/t12?,16?,20-/m1/s1
• InChIKey: OPJVNAUCRWDSSV-DQCPFJEASA-N
• XLogP: 0.63
• TPSA: 228.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675867) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]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 (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]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(CSc4nnnn4/C=C/CC(=O)O)CS[C@H]23)cs1.

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

The InChIKey is OPJVNAUCRWDSSV-DQCPFJEASA-N. The full InChI is InChI=1S/C23H23N9O7S3/c24-22-25-13(10-41-22)15(28-39-12-4-1-2-5-12)18(35)26-16-19(36)32-17(21(37)38)11(8-40-20(16)32)9-42-23-27-29-30-31(23)7-3-6-14(33)34/h1,3-4,7,10,12,16,20H,2,5-6,8-9H2,(H2,24,25)(H,26,35)(H,33,34)(H,37,38)/b7-3+,28-15-/t12?,16?,20-/m1/s1.

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

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 633.69 g/mol, XLogP of 0.63, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-3-[[1-[(E)-3-carboxyprop-1-enyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).