5,6,7-trimethoxy-2-propyl-1,3-benzothiazole

C13H17NO3S — CID 174409284

IUPAC5,6,7-trimethoxy-2-propyl-1,3-benzothiazole
SMILESCCCc1nc2cc(OC)c(OC)c(OC)c2s1
InChIInChI=1S/C13H17NO3S/c1-5-6-10-14-8-7-9(15-2)11(16-3)12(17-4)13(8)18-10/h7H,5-6H2,1-4H3
InChIKeyWFYKDUDIIVVWSP-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.27
Rot. Bonds5

About 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole

5,6,7-trimethoxy-2-propyl-1,3-benzothiazole (PubChem CID 174409284) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole.

Molecular Properties

Compound Name5,6,7-trimethoxy-2-propyl-1,3-benzothiazole
PubChem CID174409284
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5,6,7-trimethoxy-2-propyl-1,3-benzothiazole
SMILESCCCc1nc2cc(OC)c(OC)c(OC)c2s1
InChIInChI=1S/C13H17NO3S/c1-5-6-10-14-8-7-9(15-2)11(16-3)12(17-4)13(8)18-10/h7H,5-6H2,1-4H3
InChIKeyWFYKDUDIIVVWSP-UHFFFAOYSA-N
XLogP3.27
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole?
The IUPAC name of 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole (CID 174409284) is 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole.
What is the SMILES notation for 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole?
The canonical SMILES for 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole is CCCc1nc2cc(OC)c(OC)c(OC)c2s1.
What is the InChIKey of 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole?
The InChIKey is WFYKDUDIIVVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-5-6-10-14-8-7-9(15-2)11(16-3)12(17-4)13(8)18-10/h7H,5-6H2,1-4H3.
What are the key properties of 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole?
5,6,7-trimethoxy-2-propyl-1,3-benzothiazole has a molecular weight of 267.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-2-propyl-1,3-benzothiazole is sourced from PubChem (CID 174409284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).