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

C15H13NO2S — CID 13270203

IUPAC5,6-dimethoxy-3-phenyl-1,2-benzothiazole
SMILESCOc1cc2snc(-c3ccccc3)c2cc1OC
InChIInChI=1S/C15H13NO2S/c1-17-12-8-11-14(9-13(12)18-2)19-16-15(11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyHGWTULQKJQMCEQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.98
Rot. Bonds3

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

5,6-dimethoxy-3-phenyl-1,2-benzothiazole (PubChem CID 13270203) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5,6-dimethoxy-3-phenyl-1,2-benzothiazole.

Molecular Properties

Compound Name5,6-dimethoxy-3-phenyl-1,2-benzothiazole
PubChem CID13270203
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name5,6-dimethoxy-3-phenyl-1,2-benzothiazole
SMILESCOc1cc2snc(-c3ccccc3)c2cc1OC
InChIInChI=1S/C15H13NO2S/c1-17-12-8-11-14(9-13(12)18-2)19-16-15(11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyHGWTULQKJQMCEQ-UHFFFAOYSA-N
XLogP3.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-phenyl-1,2-benzothiazole?
The IUPAC name of 5,6-dimethoxy-3-phenyl-1,2-benzothiazole (CID 13270203) is 5,6-dimethoxy-3-phenyl-1,2-benzothiazole.
What is the SMILES notation for 5,6-dimethoxy-3-phenyl-1,2-benzothiazole?
The canonical SMILES for 5,6-dimethoxy-3-phenyl-1,2-benzothiazole is COc1cc2snc(-c3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-phenyl-1,2-benzothiazole?
The InChIKey is HGWTULQKJQMCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-17-12-8-11-14(9-13(12)18-2)19-16-15(11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 5,6-dimethoxy-3-phenyl-1,2-benzothiazole?
5,6-dimethoxy-3-phenyl-1,2-benzothiazole has a molecular weight of 271.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-phenyl-1,2-benzothiazole is sourced from PubChem (CID 13270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).