N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C26H19ClN2O2S — CID 4279841

About N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 4279841) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• PubChem CID: 4279841
• Molecular Formula: C26H19ClN2O2S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5s4)c3)o2)cc1C
• InChI: InChI=1S/C26H19ClN2O2S/c1-15-7-8-17(13-16(15)2)22-11-12-23(31-22)25(30)28-18-9-10-20(27)19(14-18)26-29-21-5-3-4-6-24(21)32-26/h3-14H,1-2H3,(H,28,30)
• InChIKey: UPMUGEKYPLEHEM-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 4279841) is N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5s4)c3)o2)cc1C.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

The InChIKey is UPMUGEKYPLEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c1-15-7-8-17(13-16(15)2)22-11-12-23(31-22)25(30)28-18-9-10-20(27)19(14-18)26-29-21-5-3-4-6-24(21)32-26/h3-14H,1-2H3,(H,28,30).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 4279841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).