ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C25H20N2O3S — CID 3400502

About ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3400502) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3400502
• Molecular Formula: C25H20N2O3S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.12
• IUPAC Name: ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C25H20N2O3S/c1-3-14-27-21-13-12-19(24(29)30-4-2)15-22(21)31-25(27)26-23(28)16-18-10-7-9-17-8-5-6-11-20(17)18/h1,5-13,15H,4,14,16H2,2H3/b26-25-
• InChIKey: JVBSFRYWKDXESB-QPLCGJKRSA-N
• XLogP: 4.34
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 3400502) is ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is JVBSFRYWKDXESB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-3-14-27-21-13-12-19(24(29)30-4-2)15-22(21)31-25(27)26-23(28)16-18-10-7-9-17-8-5-6-11-20(17)18/h1,5-13,15H,4,14,16H2,2H3/b26-25-.

What are the key properties of ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3400502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).