N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide

C28H29FN2O5S — CID 70896939

About N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide (PubChem CID 70896939) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide
• PubChem CID: 70896939
• Molecular Formula: C28H29FN2O5S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide
• SMILES: COCCOCCOCCOc1cc(NC(=O)c2ccc(F)c(C)c2)ccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C28H29FN2O5S/c1-19-17-20(7-10-23(19)29)27(32)30-21-8-9-22(28-31-24-5-3-4-6-26(24)37-28)25(18-21)36-16-15-35-14-13-34-12-11-33-2/h3-10,17-18H,11-16H2,1-2H3,(H,30,32)
• InChIKey: GBBNQNTWYBWBDE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide (CID 70896939) is N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide is COCCOCCOCCOc1cc(NC(=O)c2ccc(F)c(C)c2)ccc1-c1nc2ccccc2s1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide?

The InChIKey is GBBNQNTWYBWBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-19-17-20(7-10-23(19)29)27(32)30-21-8-9-22(28-31-24-5-3-4-6-26(24)37-28)25(18-21)36-16-15-35-14-13-34-12-11-33-2/h3-10,17-18H,11-16H2,1-2H3,(H,30,32).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide?

N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide has a molecular weight of 524.61 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 70896939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).