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

C20H19ClN2O5S2 — CID 164907448

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

N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide (PubChem CID 164907448) has the molecular formula C20H19ClN2O5S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide
• PubChem CID: 164907448
• Molecular Formula: C20H19ClN2O5S2
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.04
• IUPAC Name: N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide
• SMILES: COCCS(=O)(=O)c1ccc(C(=O)NC23CC(c4nc5cc(Cl)ccc5s4)(C2)C3)o1
• InChI: InChI=1S/C20H19ClN2O5S2/c1-27-6-7-30(25,26)16-5-3-14(28-16)17(24)23-20-9-19(10-20,11-20)18-22-13-8-12(21)2-4-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,23,24)
• InChIKey: ODJOYCVULLDCBN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide (CID 164907448) is N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide.

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

The canonical SMILES for N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide is COCCS(=O)(=O)c1ccc(C(=O)NC23CC(c4nc5cc(Cl)ccc5s4)(C2)C3)o1.

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

The InChIKey is ODJOYCVULLDCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S2/c1-27-6-7-30(25,26)16-5-3-14(28-16)17(24)23-20-9-19(10-20,11-20)18-22-13-8-12(21)2-4-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,23,24).

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

N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide is sourced from PubChem (CID 164907448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).