N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C20H9F7N2O4S — CID 19461491

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461491) has the molecular formula C20H9F7N2O4S and a molecular weight of 506.36 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19461491
• Molecular Formula: C20H9F7N2O4S
• Molecular Weight: 506.36 g/mol
• Exact Mass: 506.02
• IUPAC Name: N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
• InChI: InChI=1S/C20H9F7N2O4S/c21-12-13(22)15(24)17(16(25)14(12)23)31-6-8-2-4-10(32-8)18(30)29-20-28-9-3-1-7(33-19(26)27)5-11(9)34-20/h1-5,19H,6H2,(H,28,29,30)
• InChIKey: PCHOWPIPPQJJJZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19461491) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1.

What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is PCHOWPIPPQJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F7N2O4S/c21-12-13(22)15(24)17(16(25)14(12)23)31-6-8-2-4-10(32-8)18(30)29-20-28-9-3-1-7(33-19(26)27)5-11(9)34-20/h1-5,19H,6H2,(H,28,29,30).

What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 506.36 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).