N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C18H13F3N6OS — CID 38907660

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 38907660) has the molecular formula C18H13F3N6OS and a molecular weight of 418.40 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
• PubChem CID: 38907660
• Molecular Formula: C18H13F3N6OS
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.08
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
• SMILES: Cc1ccc2nc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)sc2c1
• InChI: InChI=1S/C18H13F3N6OS/c1-10-5-6-13-14(7-10)29-17(22-13)23-15(28)9-27-25-16(24-26-27)11-3-2-4-12(8-11)18(19,20)21/h2-8H,9H2,1H3,(H,22,23,28)
• InChIKey: VSVZKSNUVRQZKL-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 38907660) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is Cc1ccc2nc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The InChIKey is VSVZKSNUVRQZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6OS/c1-10-5-6-13-14(7-10)29-17(22-13)23-15(28)9-27-25-16(24-26-27)11-3-2-4-12(8-11)18(19,20)21/h2-8H,9H2,1H3,(H,22,23,28).

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 418.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 38907660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).