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

C22H16F2N2O5S — CID 19455335

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

5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 19455335) has the molecular formula C22H16F2N2O5S and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
• PubChem CID: 19455335
• Molecular Formula: C22H16F2N2O5S
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.07
• IUPAC Name: 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
• SMILES: CC(=O)c1ccc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)cc1
• InChI: InChI=1S/C22H16F2N2O5S/c1-12(27)13-2-4-14(5-3-13)29-11-16-7-9-18(30-16)20(28)26-22-25-17-8-6-15(31-21(23)24)10-19(17)32-22/h2-10,21H,11H2,1H3,(H,25,26,28)
• InChIKey: VZYQRXRRPMZYTR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 19455335) is 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is CC(=O)c1ccc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)cc1.

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

The InChIKey is VZYQRXRRPMZYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O5S/c1-12(27)13-2-4-14(5-3-13)29-11-16-7-9-18(30-16)20(28)26-22-25-17-8-6-15(31-21(23)24)10-19(17)32-22/h2-10,21H,11H2,1H3,(H,25,26,28).

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

5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-acetylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 19455335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).