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

C21H15F2N3O6S — CID 19461707

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

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461707) has the molecular formula C21H15F2N3O6S and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19461707
• Molecular Formula: C21H15F2N3O6S
• Molecular Weight: 475.43 g/mol
• Exact Mass: 475.06
• IUPAC Name: N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H15F2N3O6S/c1-11-8-12(3-6-16(11)26(28)29)30-10-14-4-7-17(31-14)19(27)25-21-24-15-5-2-13(32-20(22)23)9-18(15)33-21/h2-9,20H,10H2,1H3,(H,24,25,27)
• InChIKey: MNSFNOKDTGPFLG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19461707) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)ccc1[N+](=O)[O-].

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

The InChIKey is MNSFNOKDTGPFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O6S/c1-11-8-12(3-6-16(11)26(28)29)30-10-14-4-7-17(31-14)19(27)25-21-24-15-5-2-13(32-20(22)23)9-18(15)33-21/h2-9,20H,10H2,1H3,(H,24,25,27).

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

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).