N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide

C21H19BrN2O4S2 — CID 164907580

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

N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide (PubChem CID 164907580) has the molecular formula C21H19BrN2O4S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
• PubChem CID: 164907580
• Molecular Formula: C21H19BrN2O4S2
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.00
• IUPAC Name: N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
• SMILES: CS(=O)(=O)C1(c2ccc(C(=O)NC34CC(c5nc6cc(Br)ccc6s5)(C3)C4)o2)CC1
• InChI: InChI=1S/C21H19BrN2O4S2/c1-30(26,27)21(6-7-21)16-5-3-14(28-16)17(25)24-20-9-19(10-20,11-20)18-23-13-8-12(22)2-4-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,24,25)
• InChIKey: QUROUZIWYMQWBJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 89.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide (CID 164907580) is N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide.

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

The canonical SMILES for N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide is CS(=O)(=O)C1(c2ccc(C(=O)NC34CC(c5nc6cc(Br)ccc6s5)(C3)C4)o2)CC1.

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

The InChIKey is QUROUZIWYMQWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4S2/c1-30(26,27)21(6-7-21)16-5-3-14(28-16)17(25)24-20-9-19(10-20,11-20)18-23-13-8-12(22)2-4-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,24,25).

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

N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide is sourced from PubChem (CID 164907580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).