1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea

C21H16N4OS2 — CID 121080536

About 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea

1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea (PubChem CID 121080536) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
• PubChem CID: 121080536
• Molecular Formula: C21H16N4OS2
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.08
• IUPAC Name: 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
• SMILES: Cc1nc2c(ccc3nc(NC(=O)NCc4cccc5ccccc45)sc32)s1
• InChI: InChI=1S/C21H16N4OS2/c1-12-23-18-17(27-12)10-9-16-19(18)28-21(24-16)25-20(26)22-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10H,11H2,1H3,(H2,22,24,25,26)
• InChIKey: MPGCYUPBZKEKGO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?

The IUPAC name of 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea (CID 121080536) is 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea.

What is the SMILES notation for 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?

The canonical SMILES for 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea is Cc1nc2c(ccc3nc(NC(=O)NCc4cccc5ccccc45)sc32)s1.

What is the InChIKey of 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?

The InChIKey is MPGCYUPBZKEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-12-23-18-17(27-12)10-9-16-19(18)28-21(24-16)25-20(26)22-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10H,11H2,1H3,(H2,22,24,25,26).

What are the key properties of 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?

1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 404.52 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 121080536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).