N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

C22H11Cl5F2N2O4S — CID 19465933

About N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19465933) has the molecular formula C22H11Cl5F2N2O4S and a molecular weight of 614.67 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19465933
• Molecular Formula: C22H11Cl5F2N2O4S
• Molecular Weight: 614.67 g/mol
• Exact Mass: 611.89
• IUPAC Name: N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C22H11Cl5F2N2O4S/c23-14-15(24)17(26)19(18(27)16(14)25)33-7-11-5-6-13(34-11)20(32)31-22-30-12(8-36-22)9-1-3-10(4-2-9)35-21(28)29/h1-6,8,21H,7H2,(H,30,31,32)
• InChIKey: SYSFRIQKDXDZSE-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	9.10
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-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19465933) is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

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

The InChIKey is SYSFRIQKDXDZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl5F2N2O4S/c23-14-15(24)17(26)19(18(27)16(14)25)33-7-11-5-6-13(34-11)20(32)31-22-30-12(8-36-22)9-1-3-10(4-2-9)35-21(28)29/h1-6,8,21H,7H2,(H,30,31,32).

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

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 9.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19465933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).