N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C23H20FN3OS2 — CID 26843380

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 26843380) has the molecular formula C23H20FN3OS2 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 26843380
• Molecular Formula: C23H20FN3OS2
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.10
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: Cc1cc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)sc2cc1C
• InChI: InChI=1S/C23H20FN3OS2/c1-15-10-20-21(11-16(15)2)30-23(26-20)27(13-17-4-3-9-25-12-17)22(28)14-29-19-7-5-18(24)6-8-19/h3-12H,13-14H2,1-2H3
• InChIKey: ULGKZTNWWFVVLM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 26843380) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)sc2cc1C.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is ULGKZTNWWFVVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS2/c1-15-10-20-21(11-16(15)2)30-23(26-20)27(13-17-4-3-9-25-12-17)22(28)14-29-19-7-5-18(24)6-8-19/h3-12H,13-14H2,1-2H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 26843380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).