3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium

C26H32ClN6O3S3+ — CID 91142349

About 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium

3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium (PubChem CID 91142349) has the molecular formula C26H32ClN6O3S3+ and a molecular weight of 608.24 g/mol. Its IUPAC name is 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium
• PubChem CID: 91142349
• Molecular Formula: C26H32ClN6O3S3+
• Molecular Weight: 608.24 g/mol
• Exact Mass: 607.14
• IUPAC Name: 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium
• SMILES: [H]/N=C/N(C)CCC[N+](C)(C)CC=CC1=C(C(=O)Cl)N2C(=O)[C@@H](NC(=O)CSc3nc4ccccc4s3)[C@H]2SC1
• InChI: InChI=1S/C26H31ClN6O3S3/c1-31(16-28)11-7-13-33(2,3)12-6-8-17-14-37-25-21(24(36)32(25)22(17)23(27)35)30-20(34)15-38-26-29-18-9-4-5-10-19(18)39-26/h4-6,8-10,16,21,25,28H,7,11-15H2,1-3H3/p+1/b8-6?,28-16+/t21-,25-/m1/s1
• InChIKey: FOOYNWXJRQUIJY-DXZWJOHQSA-O
• XLogP: 3.37
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.24
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium?

The IUPAC name of 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium (CID 91142349) is 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium.

What is the SMILES notation for 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium?

The canonical SMILES for 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium is [H]/N=C/N(C)CCC[N+](C)(C)CC=CC1=C(C(=O)Cl)N2C(=O)[C@@H](NC(=O)CSc3nc4ccccc4s3)[C@H]2SC1.

What is the InChIKey of 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium?

The InChIKey is FOOYNWXJRQUIJY-DXZWJOHQSA-O. The full InChI is InChI=1S/C26H31ClN6O3S3/c1-31(16-28)11-7-13-33(2,3)12-6-8-17-14-37-25-21(24(36)32(25)22(17)23(27)35)30-20(34)15-38-26-29-18-9-4-5-10-19(18)39-26/h4-6,8-10,16,21,25,28H,7,11-15H2,1-3H3/p+1/b8-6?,28-16+/t21-,25-/m1/s1.

What are the key properties of 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium?

3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium has a molecular weight of 608.24 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,7R)-7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 91142349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).