2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine

C27H31N7OS2 — CID 21209153

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine (PubChem CID 21209153) has the molecular formula C27H31N7OS2 and a molecular weight of 533.73 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine
• PubChem CID: 21209153
• Molecular Formula: C27H31N7OS2
• Molecular Weight: 533.73 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine
• SMILES: Cc1nc(N2CCCC2)nc(N2CCCC2)n1.Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1
• InChI: InChI=1S/C15H12N2OS2.C12H19N5/c16-11-6-7-12-14(8-11)20-15(17-12)19-9-13(18)10-4-2-1-3-5-10;1-10-13-11(16-6-2-3-7-16)15-12(14-10)17-8-4-5-9-17/h1-8H,9,16H2;2-9H2,1H3
• InChIKey: DEEDNTNSDLRFDF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 101.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine?

The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine (CID 21209153) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine is Cc1nc(N2CCCC2)nc(N2CCCC2)n1.Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1.

What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine?

The InChIKey is DEEDNTNSDLRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2.C12H19N5/c16-11-6-7-12-14(8-11)20-15(17-12)19-9-13(18)10-4-2-1-3-5-10;1-10-13-11(16-6-2-3-7-16)15-12(14-10)17-8-4-5-9-17/h1-8H,9,16H2;2-9H2,1H3.

What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine?

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 533.73 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone;2-methyl-4,6-dipyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 21209153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).