CID 123170294

C21H26BIN4O6S2 — CID 123170294

About CID 123170294

CID 123170294 (PubChem CID 123170294) has the molecular formula C21H26BIN4O6S2 and a molecular weight of 632.31 g/mol.

Molecular Properties

• Compound Name: CID 123170294
• PubChem CID: 123170294
• Molecular Formula: C21H26BIN4O6S2
• Molecular Weight: 632.31 g/mol
• Exact Mass: 632.04
• IUPAC Name: —
• SMILES: [B]OC(=O)C1=C(CI)CS(=O)[C@@H]2[C@H](CC(=O)/C(=N/OC(C)(C)C(C)(C)C)c3nsc(C)n3)C(=O)N12
• InChI: InChI=1S/C21H26BIN4O6S2/c1-10-24-16(26-34-10)14(25-33-21(5,6)20(2,3)4)13(28)7-12-17(29)27-15(19(30)32-22)11(8-23)9-35(31)18(12)27/h12,18H,7-9H2,1-6H3/b25-14-/t12-,18-,35?/m1/s1
• InChIKey: FSWRHTWYYJVGHS-VNEOLIFJSA-N
• XLogP: 2.21
• TPSA: 128.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.31
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 123170294?

The IUPAC name of CID 123170294 (CID 123170294) is not available.

What is the SMILES notation for CID 123170294?

The canonical SMILES for CID 123170294 is [B]OC(=O)C1=C(CI)CS(=O)[C@@H]2[C@H](CC(=O)/C(=N/OC(C)(C)C(C)(C)C)c3nsc(C)n3)C(=O)N12.

What is the InChIKey of CID 123170294?

The InChIKey is FSWRHTWYYJVGHS-VNEOLIFJSA-N. The full InChI is InChI=1S/C21H26BIN4O6S2/c1-10-24-16(26-34-10)14(25-33-21(5,6)20(2,3)4)13(28)7-12-17(29)27-15(19(30)32-22)11(8-23)9-35(31)18(12)27/h12,18H,7-9H2,1-6H3/b25-14-/t12-,18-,35?/m1/s1.

What are the key properties of CID 123170294?

CID 123170294 has a molecular weight of 632.31 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 123170294 is sourced from PubChem (CID 123170294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).