5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide

C21H14F2N2O6S — CID 4775452

About 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide

5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 4775452) has the molecular formula C21H14F2N2O6S and a molecular weight of 460.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
• PubChem CID: 4775452
• Molecular Formula: C21H14F2N2O6S
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.05
• IUPAC Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C21H14F2N2O6S/c22-20(23)31-12-1-4-14-18(8-12)32-21(24-14)25-19(26)16-6-3-13(30-16)9-27-11-2-5-15-17(7-11)29-10-28-15/h1-8,20H,9-10H2,(H,24,25,26)
• InChIKey: FJICFGQBKFUUHZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 4775452) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2ccc3c(c2)OCO3)o1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The InChIKey is FJICFGQBKFUUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O6S/c22-20(23)31-12-1-4-14-18(8-12)32-21(24-14)25-19(26)16-6-3-13(30-16)9-27-11-2-5-15-17(7-11)29-10-28-15/h1-8,20H,9-10H2,(H,24,25,26).

What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?

5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4775452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).