(6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole

C26H26ClN5O5S2 — CID 69468776

About (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole

(6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole (PubChem CID 69468776) has the molecular formula C26H26ClN5O5S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole
• PubChem CID: 69468776
• Molecular Formula: C26H26ClN5O5S2
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.11
• IUPAC Name: (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole
• SMILES: O=C(CSc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(C4CC4)C3=O)CS[C@H]12.c1c[nH]cn1
• InChI: InChI=1S/C23H22ClN3O5S2.C3H4N2/c24-14-1-5-16(6-2-14)33-11-17(28)25-18-21(30)27-19(23(31)32)13(10-34-22(18)27)9-12-7-8-26(20(12)29)15-3-4-15;1-2-5-3-4-1/h1-2,5-6,9,15,18,22H,3-4,7-8,10-11H2,(H,25,28)(H,31,32);1-3H,(H,4,5)/t18-,22-;/m1./s1
• InChIKey: JHVUPYHVQNBTBI-TVNLMDKXSA-N
• XLogP: 2.90
• TPSA: 135.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole?

The IUPAC name of (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole (CID 69468776) is (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole.

What is the SMILES notation for (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole?

The canonical SMILES for (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole is O=C(CSc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(C4CC4)C3=O)CS[C@H]12.c1c[nH]cn1.

What is the InChIKey of (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole?

The InChIKey is JHVUPYHVQNBTBI-TVNLMDKXSA-N. The full InChI is InChI=1S/C23H22ClN3O5S2.C3H4N2/c24-14-1-5-16(6-2-14)33-11-17(28)25-18-21(30)27-19(23(31)32)13(10-34-22(18)27)9-12-7-8-26(20(12)29)15-3-4-15;1-2-5-3-4-1/h1-2,5-6,9,15,18,22H,3-4,7-8,10-11H2,(H,25,28)(H,31,32);1-3H,(H,4,5)/t18-,22-;/m1./s1.

What are the key properties of (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole?

(6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole has a molecular weight of 588.11 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1H-imidazole is sourced from PubChem (CID 69468776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).