6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C26H24N6OS2 — CID 4519952

About 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 4519952) has the molecular formula C26H24N6OS2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 4519952
• Molecular Formula: C26H24N6OS2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.15
• IUPAC Name: 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: CCOc1ccc2nc(Sc3nc(Nc4ccc(C)cc4)nc(Nc4ccc(C)cc4)n3)sc2c1
• InChI: InChI=1S/C26H24N6OS2/c1-4-33-20-13-14-21-22(15-20)34-26(29-21)35-25-31-23(27-18-9-5-16(2)6-10-18)30-24(32-25)28-19-11-7-17(3)8-12-19/h5-15H,4H2,1-3H3,(H2,27,28,30,31,32)
• InChIKey: CVBCBBOTUUBKLX-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 84.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 4519952) is 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is CCOc1ccc2nc(Sc3nc(Nc4ccc(C)cc4)nc(Nc4ccc(C)cc4)n3)sc2c1.

What is the InChIKey of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is CVBCBBOTUUBKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS2/c1-4-33-20-13-14-21-22(15-20)34-26(29-21)35-25-31-23(27-18-9-5-16(2)6-10-18)30-24(32-25)28-19-11-7-17(3)8-12-19/h5-15H,4H2,1-3H3,(H2,27,28,30,31,32).

What are the key properties of 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?

6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 500.65 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).