4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate

C22H19NO3S — CID 166357139

About 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate

4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate (PubChem CID 166357139) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate.

Molecular Properties

• Compound Name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate
• PubChem CID: 166357139
• Molecular Formula: C22H19NO3S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.11
• IUPAC Name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate
• SMILES: O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H19NO3S/c24-22(25-13-21-23-18-7-3-4-8-20(18)27-21)12-15-11-17-16-6-2-1-5-14(16)9-10-19(17)26-15/h1-2,5-6,9-11H,3-4,7-8,12-13H2
• InChIKey: KEYFZRSZPFKCAB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate?

The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate (CID 166357139) is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate.

What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate?

The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate is O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1nc2c(s1)CCCC2.

What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate?

The InChIKey is KEYFZRSZPFKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-22(25-13-21-23-18-7-3-4-8-20(18)27-21)12-15-11-17-16-6-2-1-5-14(16)9-10-19(17)26-15/h1-2,5-6,9-11H,3-4,7-8,12-13H2.

What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate?

4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate has a molecular weight of 377.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl 2-benzo[e][1]benzofuran-2-ylacetate is sourced from PubChem (CID 166357139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).