8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H14N6OS2 — CID 82017635

About 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 82017635) has the molecular formula C18H14N6OS2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

• Compound Name: 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 82017635
• Molecular Formula: C18H14N6OS2
• Molecular Weight: 394.49 g/mol
• Exact Mass: 394.07
• IUPAC Name: 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: CSc1nc2nc(C)c3c(=O)n(-c4nc5ccc(C)cc5s4)ccc3n2n1
• InChI: InChI=1S/C18H14N6OS2/c1-9-4-5-11-13(8-9)27-18(20-11)23-7-6-12-14(15(23)25)10(2)19-16-21-17(26-3)22-24(12)16/h4-8H,1-3H3
• InChIKey: XZWCEJBADNYZLY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 77.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The IUPAC name of 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 82017635) is 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

What is the SMILES notation for 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The canonical SMILES for 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2nc(C)c3c(=O)n(-c4nc5ccc(C)cc5s4)ccc3n2n1.

What is the InChIKey of 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The InChIKey is XZWCEJBADNYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS2/c1-9-4-5-11-13(8-9)27-18(20-11)23-7-6-12-14(15(23)25)10(2)19-16-21-17(26-3)22-24(12)16/h4-8H,1-3H3.

What are the key properties of 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 394.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 82017635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).