(5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H15N3O3S — CID 54671046

About (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54671046) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 54671046
• Molecular Formula: C16H15N3O3S
• Molecular Weight: 329.38 g/mol
• Exact Mass: 329.08
• IUPAC Name: (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cn1nc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)c2c1C1CCC2C1
• InChI: InChI=1S/C16H15N3O3S/c1-18-13-8-3-2-7(4-8)12(13)10(17-18)5-9-14(20)19-11(16(21)22)6-23-15(9)19/h5-8,15H,2-4H2,1H3,(H,21,22)/b9-5-/t7?,8?,15-/m1/s1
• InChIKey: ULJMTFQZBWVMKK-HTFPQWNWSA-N
• XLogP: 2.01
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.38
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54671046) is (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cn1nc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)c2c1C1CCC2C1.

What is the InChIKey of (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ULJMTFQZBWVMKK-HTFPQWNWSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-18-13-8-3-2-7(4-8)12(13)10(17-18)5-9-14(20)19-11(16(21)22)6-23-15(9)19/h5-8,15H,2-4H2,1H3,(H,21,22)/b9-5-/t7?,8?,15-/m1/s1.

What are the key properties of (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54671046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).