2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H18FN3O2S2 — CID 41055667

About 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41055667) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 41055667
• Molecular Formula: C22H18FN3O2S2
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.08
• IUPAC Name: 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc2sc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C22H18FN3O2S2/c1-28-17-7-10-20-19(12-17)25-22(30-20)26(13-16-4-2-3-11-24-16)21(27)14-29-18-8-5-15(23)6-9-18/h2-12H,13-14H2,1H3
• InChIKey: PRYTTXXVIAEEEV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41055667) is 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)nc2c1.

What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is PRYTTXXVIAEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-28-17-7-10-20-19(12-17)25-22(30-20)26(13-16-4-2-3-11-24-16)21(27)14-29-18-8-5-15(23)6-9-18/h2-12H,13-14H2,1H3.

What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41055667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).