5,6-diethoxy-3-phenyl-1,2-benzothiazole

C17H17NO2S — CID 14086969

IUPAC5,6-diethoxy-3-phenyl-1,2-benzothiazole
SMILESCCOc1cc2snc(-c3ccccc3)c2cc1OCC
InChIInChI=1S/C17H17NO2S/c1-3-19-14-10-13-16(11-15(14)20-4-2)21-18-17(13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKeyQBUIDJXNEPVJDY-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.76
Rot. Bonds5

About 5,6-diethoxy-3-phenyl-1,2-benzothiazole

5,6-diethoxy-3-phenyl-1,2-benzothiazole (PubChem CID 14086969) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5,6-diethoxy-3-phenyl-1,2-benzothiazole.

Molecular Properties

Compound Name5,6-diethoxy-3-phenyl-1,2-benzothiazole
PubChem CID14086969
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name5,6-diethoxy-3-phenyl-1,2-benzothiazole
SMILESCCOc1cc2snc(-c3ccccc3)c2cc1OCC
InChIInChI=1S/C17H17NO2S/c1-3-19-14-10-13-16(11-15(14)20-4-2)21-18-17(13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKeyQBUIDJXNEPVJDY-UHFFFAOYSA-N
XLogP4.76
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-3-phenyl-1,2-benzothiazole?
The IUPAC name of 5,6-diethoxy-3-phenyl-1,2-benzothiazole (CID 14086969) is 5,6-diethoxy-3-phenyl-1,2-benzothiazole.
What is the SMILES notation for 5,6-diethoxy-3-phenyl-1,2-benzothiazole?
The canonical SMILES for 5,6-diethoxy-3-phenyl-1,2-benzothiazole is CCOc1cc2snc(-c3ccccc3)c2cc1OCC.
What is the InChIKey of 5,6-diethoxy-3-phenyl-1,2-benzothiazole?
The InChIKey is QBUIDJXNEPVJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-3-19-14-10-13-16(11-15(14)20-4-2)21-18-17(13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 5,6-diethoxy-3-phenyl-1,2-benzothiazole?
5,6-diethoxy-3-phenyl-1,2-benzothiazole has a molecular weight of 299.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-3-phenyl-1,2-benzothiazole is sourced from PubChem (CID 14086969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).