(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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

C27H26N6O5S3 — CID 69467382

About (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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 69467382) has the molecular formula C27H26N6O5S3 and a molecular weight of 610.74 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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: 69467382
• Molecular Formula: C27H26N6O5S3
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.11
• IUPAC Name: (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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(CSc1nc2ccccc2s1)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/C24H22N4O5S3.C3H4N2/c29-17(11-35-24-25-15-3-1-2-4-16(15)36-24)26-18-21(31)28-19(23(32)33)13(10-34-22(18)28)9-12-7-8-27(20(12)30)14-5-6-14;1-2-5-3-4-1/h1-4,9,14,18,22H,5-8,10-11H2,(H,26,29)(H,32,33);1-3H,(H,4,5)/t18-,22-;/m1./s1
• InChIKey: DENMUSWDLHQCTO-TVNLMDKXSA-N
• XLogP: 2.86
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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 69467382) is (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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(CSc1nc2ccccc2s1)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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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 DENMUSWDLHQCTO-TVNLMDKXSA-N. The full InChI is InChI=1S/C24H22N4O5S3.C3H4N2/c29-17(11-35-24-25-15-3-1-2-4-16(15)36-24)26-18-21(31)28-19(23(32)33)13(10-34-22(18)28)9-12-7-8-27(20(12)30)14-5-6-14;1-2-5-3-4-1/h1-4,9,14,18,22H,5-8,10-11H2,(H,26,29)(H,32,33);1-3H,(H,4,5)/t18-,22-;/m1./s1.

What are the key properties of (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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 610.74 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]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 69467382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).