tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate

C25H28N4O6S — CID 123516006

About tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate (PubChem CID 123516006) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate
• PubChem CID: 123516006
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate
• SMILES: CCOCOc1ccc2nc(C=CC=Cc3ccc(N(C)C(=O)OC(C)(C)C)nc3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C25H28N4O6S/c1-6-33-16-34-18-12-13-19-20(15-18)36-22(26-19)10-8-7-9-17-11-14-21(27-23(17)29(31)32)28(5)24(30)35-25(2,3)4/h7-15H,6,16H2,1-5H3
• InChIKey: GOKIGXYZVNSCSV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 116.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate (CID 123516006) is tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate is CCOCOc1ccc2nc(C=CC=Cc3ccc(N(C)C(=O)OC(C)(C)C)nc3[N+](=O)[O-])sc2c1.

What is the InChIKey of tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate?

The InChIKey is GOKIGXYZVNSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-6-33-16-34-18-12-13-19-20(15-18)36-22(26-19)10-8-7-9-17-11-14-21(27-23(17)29(31)32)28(5)24(30)35-25(2,3)4/h7-15H,6,16H2,1-5H3.

What are the key properties of tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate?

tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate has a molecular weight of 512.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]buta-1,3-dienyl]-6-nitro-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 123516006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).