5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide

C19H16BrClN2O4S2 — CID 164907446

About 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide

5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide (PubChem CID 164907446) has the molecular formula C19H16BrClN2O4S2 and a molecular weight of 515.84 g/mol. Its IUPAC name is 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide
• PubChem CID: 164907446
• Molecular Formula: C19H16BrClN2O4S2
• Molecular Weight: 515.84 g/mol
• Exact Mass: 513.94
• IUPAC Name: 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide
• SMILES: CS(=O)(=O)C(Br)c1ccc(C(=O)NC23CC(c4nc5ccc(Cl)cc5s4)(C2)C3)o1
• InChI: InChI=1S/C19H16BrClN2O4S2/c1-29(25,26)15(20)12-4-5-13(27-12)16(24)23-19-7-18(8-19,9-19)17-22-11-3-2-10(21)6-14(11)28-17/h2-6,15H,7-9H2,1H3,(H,23,24)
• InChIKey: FZKVXNKCUJORME-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 89.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.84
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide?

The IUPAC name of 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide (CID 164907446) is 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide.

What is the SMILES notation for 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide?

The canonical SMILES for 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide is CS(=O)(=O)C(Br)c1ccc(C(=O)NC23CC(c4nc5ccc(Cl)cc5s4)(C2)C3)o1.

What is the InChIKey of 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide?

The InChIKey is FZKVXNKCUJORME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O4S2/c1-29(25,26)15(20)12-4-5-13(27-12)16(24)23-19-7-18(8-19,9-19)17-22-11-3-2-10(21)6-14(11)28-17/h2-6,15H,7-9H2,1H3,(H,23,24).

What are the key properties of 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide?

5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide has a molecular weight of 515.84 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide is sourced from PubChem (CID 164907446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).