4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C35H43N3O3S2 — CID 124529326

About 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 124529326) has the molecular formula C35H43N3O3S2 and a molecular weight of 617.88 g/mol. Its IUPAC name is 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 124529326
• Molecular Formula: C35H43N3O3S2
• Molecular Weight: 617.88 g/mol
• Exact Mass: 617.27
• IUPAC Name: 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)cc(C)cc4C)sc3c2)cc1
• InChI: InChI=1S/C35H43N3O3S2/c1-5-6-7-8-9-10-11-12-19-41-29-16-13-27(14-17-29)34(40)36-28-15-18-30-31(22-28)43-35(37-30)42-23-32(39)38-33-25(3)20-24(2)21-26(33)4/h13-18,20-22H,5-12,19,23H2,1-4H3,(H,36,40)(H,38,39)
• InChIKey: RTBNBIQNZRTBFK-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.88
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 124529326) is 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)cc(C)cc4C)sc3c2)cc1.

What is the InChIKey of 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is RTBNBIQNZRTBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3S2/c1-5-6-7-8-9-10-11-12-19-41-29-16-13-27(14-17-29)34(40)36-28-15-18-30-31(22-28)43-35(37-30)42-23-32(39)38-33-25(3)20-24(2)21-26(33)4/h13-18,20-22H,5-12,19,23H2,1-4H3,(H,36,40)(H,38,39).

What are the key properties of 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 617.88 g/mol, XLogP of 9.72, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 124529326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).