2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide

C23H26N6OS3 — CID 4851714

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 4851714) has the molecular formula C23H26N6OS3 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
• PubChem CID: 4851714
• Molecular Formula: C23H26N6OS3
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.13
• IUPAC Name: 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
• SMILES: CCn1c(CSc2nc3ccccc3s2)nnc1SC(C)C(=O)Nc1ccc(N(C)C)cc1
• InChI: InChI=1S/C23H26N6OS3/c1-5-29-20(14-31-23-25-18-8-6-7-9-19(18)33-23)26-27-22(29)32-15(2)21(30)24-16-10-12-17(13-11-16)28(3)4/h6-13,15H,5,14H2,1-4H3,(H,24,30)
• InChIKey: CLISOFFIMRIRBW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide (CID 4851714) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide.

What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide is CCn1c(CSc2nc3ccccc3s2)nnc1SC(C)C(=O)Nc1ccc(N(C)C)cc1.

What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

The InChIKey is CLISOFFIMRIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS3/c1-5-29-20(14-31-23-25-18-8-6-7-9-19(18)33-23)26-27-22(29)32-15(2)21(30)24-16-10-12-17(13-11-16)28(3)4/h6-13,15H,5,14H2,1-4H3,(H,24,30).

What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 498.70 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 4851714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).