1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea

C17H11F3N4OS3 — CID 121082295

About 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121082295) has the molecular formula C17H11F3N4OS3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 121082295
• Molecular Formula: C17H11F3N4OS3
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.00
• IUPAC Name: 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CSc1nc2ccc3nc(NC(=O)Nc4cccc(C(F)(F)F)c4)sc3c2s1
• InChI: InChI=1S/C17H11F3N4OS3/c1-26-16-23-11-6-5-10-12(13(11)28-16)27-15(22-10)24-14(25)21-9-4-2-3-8(7-9)17(18,19)20/h2-7H,1H3,(H2,21,22,24,25)
• InChIKey: NDYHBGGIOLRHDY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 121082295) is 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea is CSc1nc2ccc3nc(NC(=O)Nc4cccc(C(F)(F)F)c4)sc3c2s1.

What is the InChIKey of 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NDYHBGGIOLRHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS3/c1-26-16-23-11-6-5-10-12(13(11)28-16)27-15(22-10)24-14(25)21-9-4-2-3-8(7-9)17(18,19)20/h2-7H,1H3,(H2,21,22,24,25).

What are the key properties of 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea?

1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 440.50 g/mol, XLogP of 6.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121082295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).