N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide

C25H28N2O4S2 — CID 3702545

About N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide

N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide (PubChem CID 3702545) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
• PubChem CID: 3702545
• Molecular Formula: C25H28N2O4S2
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.15
• IUPAC Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
• SMILES: CCCC#CCCSc1nc2ccc(NC(=O)Cc3ccc(OC)c(OC)c3OC)cc2s1
• InChI: InChI=1S/C25H28N2O4S2/c1-5-6-7-8-9-14-32-25-27-19-12-11-18(16-21(19)33-25)26-22(28)15-17-10-13-20(29-2)24(31-4)23(17)30-3/h10-13,16H,5-6,9,14-15H2,1-4H3,(H,26,28)
• InChIKey: ZCXILOUDFNAGMP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide?

The IUPAC name of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide (CID 3702545) is N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide.

What is the SMILES notation for N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide?

The canonical SMILES for N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide is CCCC#CCCSc1nc2ccc(NC(=O)Cc3ccc(OC)c(OC)c3OC)cc2s1.

What is the InChIKey of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide?

The InChIKey is ZCXILOUDFNAGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-5-6-7-8-9-14-32-25-27-19-12-11-18(16-21(19)33-25)26-22(28)15-17-10-13-20(29-2)24(31-4)23(17)30-3/h10-13,16H,5-6,9,14-15H2,1-4H3,(H,26,28).

What are the key properties of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide?

N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide has a molecular weight of 484.64 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide is sourced from PubChem (CID 3702545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).