4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide

C21H21ClF2N2O4S2 — CID 25407707

About 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide

4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 25407707) has the molecular formula C21H21ClF2N2O4S2 and a molecular weight of 502.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
• PubChem CID: 25407707
• Molecular Formula: C21H21ClF2N2O4S2
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.06
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
• SMILES: CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C21H21ClF2N2O4S2/c1-2-30-10-9-26-20-17(24)12-15(23)13-18(20)31-21(26)25-19(27)4-3-11-32(28,29)16-7-5-14(22)6-8-16/h5-8,12-13H,2-4,9-11H2,1H3/b25-21-
• InChIKey: KJRDRKVMMWCUCW-DAFNUICNSA-N
• XLogP: 4.35
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide (CID 25407707) is 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?

The InChIKey is KJRDRKVMMWCUCW-DAFNUICNSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4S2/c1-2-30-10-9-26-20-17(24)12-15(23)13-18(20)31-21(26)25-19(27)4-3-11-32(28,29)16-7-5-14(22)6-8-16/h5-8,12-13H,2-4,9-11H2,1H3/b25-21-.

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?

4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 502.99 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 25407707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).