2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C15H8Cl2FN5OS2 — CID 31438941

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 31438941) has the molecular formula C15H8Cl2FN5OS2 and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 31438941
• Molecular Formula: C15H8Cl2FN5OS2
• Molecular Weight: 428.30 g/mol
• Exact Mass: 426.95
• IUPAC Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C15H8Cl2FN5OS2/c16-7-3-9(17)13-21-22-15(23(13)5-7)25-6-12(24)20-14-19-10-2-1-8(18)4-11(10)26-14/h1-5H,6H2,(H,19,20,24)
• InChIKey: PMBYSBNODGJHDU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.30
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 31438941) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1nc2ccc(F)cc2s1.

What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is PMBYSBNODGJHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FN5OS2/c16-7-3-9(17)13-21-22-15(23(13)5-7)25-6-12(24)20-14-19-10-2-1-8(18)4-11(10)26-14/h1-5H,6H2,(H,19,20,24).

What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 428.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 31438941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).