6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol

C26H25NO2S2 — CID 15161052

IUPAC6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1cc2c(cc1CCCSc1nc3ccccc3s1)OC(CCc1ccccc1)C2
InChIInChI=1S/C26H25NO2S2/c28-23-16-20-15-21(13-12-18-7-2-1-3-8-18)29-24(20)17-19(23)9-6-14-30-26-27-22-10-4-5-11-25(22)31-26/h1-5,7-8,10-11,16-17,21,28H,6,9,12-15H2
InChIKeyORCVUHCKQLQJTL-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.66
Rot. Bonds8

About 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol

6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 15161052) has the molecular formula C26H25NO2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
PubChem CID15161052
Molecular FormulaC26H25NO2S2
Molecular Weight447.63 g/mol
Exact Mass447.13
IUPAC Name6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1cc2c(cc1CCCSc1nc3ccccc3s1)OC(CCc1ccccc1)C2
InChIInChI=1S/C26H25NO2S2/c28-23-16-20-15-21(13-12-18-7-2-1-3-8-18)29-24(20)17-19(23)9-6-14-30-26-27-22-10-4-5-11-25(22)31-26/h1-5,7-8,10-11,16-17,21,28H,6,9,12-15H2
InChIKeyORCVUHCKQLQJTL-UHFFFAOYSA-N
XLogP6.66
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol (CID 15161052) is 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol is Oc1cc2c(cc1CCCSc1nc3ccccc3s1)OC(CCc1ccccc1)C2.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is ORCVUHCKQLQJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S2/c28-23-16-20-15-21(13-12-18-7-2-1-3-8-18)29-24(20)17-19(23)9-6-14-30-26-27-22-10-4-5-11-25(22)31-26/h1-5,7-8,10-11,16-17,21,28H,6,9,12-15H2.
What are the key properties of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol?
6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 447.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 15161052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).