N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide

C25H20ClN3O5S2 — CID 122655655

About N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide

N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122655655) has the molecular formula C25H20ClN3O5S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
• PubChem CID: 122655655
• Molecular Formula: C25H20ClN3O5S2
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.05
• IUPAC Name: N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(Cl)cc3s2)cc1
• InChI: InChI=1S/C25H20ClN3O5S2/c1-3-36(31,32)18-10-6-16(7-11-18)23(34-17-8-4-15(14-27)5-9-17)24(30)29-25-28-20-13-21(33-2)19(26)12-22(20)35-25/h4-13,23H,3H2,1-2H3,(H,28,29,30)
• InChIKey: HJAXCXBLYFNAPO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 118.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide?

The IUPAC name of N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide (CID 122655655) is N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide.

What is the SMILES notation for N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide?

The canonical SMILES for N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3cc(OC)c(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide?

The InChIKey is HJAXCXBLYFNAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S2/c1-3-36(31,32)18-10-6-16(7-11-18)23(34-17-8-4-15(14-27)5-9-17)24(30)29-25-28-20-13-21(33-2)19(26)12-22(20)35-25/h4-13,23H,3H2,1-2H3,(H,28,29,30).

What are the key properties of N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide?

N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 542.04 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).