methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate

C30H25N3O5S — CID 91599520

About methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate

methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate (PubChem CID 91599520) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate
• PubChem CID: 91599520
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(C=C(CCOc2cccc3ccccc23)CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1
• InChI: InChI=1S/C30H25N3O5S/c1-37-29(34)23-11-9-20(10-12-23)17-21(15-16-38-27-8-4-6-22-5-2-3-7-25(22)27)19-31-30-32-26-14-13-24(33(35)36)18-28(26)39-30/h2-14,17-18H,15-16,19H2,1H3,(H,31,32)
• InChIKey: OSHUSNQDFJZALP-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate?

The IUPAC name of methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate (CID 91599520) is methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate?

The canonical SMILES for methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate is COC(=O)c1ccc(C=C(CCOc2cccc3ccccc23)CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1.

What is the InChIKey of methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate?

The InChIKey is OSHUSNQDFJZALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-37-29(34)23-11-9-20(10-12-23)17-21(15-16-38-27-8-4-6-22-5-2-3-7-25(22)27)19-31-30-32-26-14-13-24(33(35)36)18-28(26)39-30/h2-14,17-18H,15-16,19H2,1H3,(H,31,32).

What are the key properties of methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate?

methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate has a molecular weight of 539.61 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-naphthalen-1-yloxy-2-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]but-1-enyl]benzoate is sourced from PubChem (CID 91599520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).