5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

C20H18FN5O2S — CID 122529444

About 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 122529444) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
• PubChem CID: 122529444
• Molecular Formula: C20H18FN5O2S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.12
• IUPAC Name: 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
• SMILES: CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1Cc1ncn(C)n1
• InChI: InChI=1S/C20H18FN5O2S/c1-12-16-7-13(17-9-22-18-8-14(21)4-5-15(17)18)3-6-19(16)29(27,28)26(12)10-20-23-11-25(2)24-20/h3-9,11-12,22H,10H2,1-2H3
• InChIKey: YZDVOQUALAJWPU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

The IUPAC name of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 122529444) is 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.

What is the SMILES notation for 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

The canonical SMILES for 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1Cc1ncn(C)n1.

What is the InChIKey of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

The InChIKey is YZDVOQUALAJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-12-16-7-13(17-9-22-18-8-14(21)4-5-15(17)18)3-6-19(16)29(27,28)26(12)10-20-23-11-25(2)24-20/h3-9,11-12,22H,10H2,1-2H3.

What are the key properties of 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?

5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 411.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 122529444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).