N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C27H22IN3O2S — CID 126083223

About N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 126083223) has the molecular formula C27H22IN3O2S and a molecular weight of 579.46 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• PubChem CID: 126083223
• Molecular Formula: C27H22IN3O2S
• Molecular Weight: 579.46 g/mol
• Exact Mass: 579.05
• IUPAC Name: N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
• SMILES: CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C27H22IN3O2S/c1-2-32-24-15-19(16-29-31-27-30-23-9-5-6-10-25(23)34-27)14-22(28)26(24)33-17-18-11-12-20-7-3-4-8-21(20)13-18/h3-16H,2,17H2,1H3,(H,30,31)/b29-16+
• InChIKey: CNPAHKKCVDSONX-MUFRIFMGSA-N
• XLogP: 7.48
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 126083223) is N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine is CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1OCc1ccc2ccccc2c1.

What is the InChIKey of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

The InChIKey is CNPAHKKCVDSONX-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22IN3O2S/c1-2-32-24-15-19(16-29-31-27-30-23-9-5-6-10-25(23)34-27)14-22(28)26(24)33-17-18-11-12-20-7-3-4-8-21(20)13-18/h3-16H,2,17H2,1H3,(H,30,31)/b29-16+.

What are the key properties of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine?

N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 579.46 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 126083223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).