5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide

C21H15ClFN3O2S — CID 43966998

About 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide

5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966998) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966998
• Molecular Formula: C21H15ClFN3O2S
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.06
• IUPAC Name: 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H15ClFN3O2S/c1-28-18-7-4-14(22)9-16(18)20(27)26(12-13-3-2-8-24-11-13)21-25-17-6-5-15(23)10-19(17)29-21/h2-11H,12H2,1H3
• InChIKey: CXZDBGLLRXAKKA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide (CID 43966998) is 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(Cl)cc1C(=O)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is CXZDBGLLRXAKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c1-28-18-7-4-14(22)9-16(18)20(27)26(12-13-3-2-8-24-11-13)21-25-17-6-5-15(23)10-19(17)29-21/h2-11H,12H2,1H3.

What are the key properties of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide?

5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 427.89 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).