2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole

C19H20N2O2S — CID 11484587

IUPAC2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(OCCN4CCCC4)cc3)nc2c1
InChIInChI=1S/C19H20N2O2S/c1-2-6-18-17(5-1)20-19(24-18)23-16-9-7-15(8-10-16)22-14-13-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2
InChIKeyMJLBZFXLDHOOMN-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole

2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole (PubChem CID 11484587) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole
PubChem CID11484587
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(OCCN4CCCC4)cc3)nc2c1
InChIInChI=1S/C19H20N2O2S/c1-2-6-18-17(5-1)20-19(24-18)23-16-9-7-15(8-10-16)22-14-13-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2
InChIKeyMJLBZFXLDHOOMN-UHFFFAOYSA-N
XLogP4.56
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole (CID 11484587) is 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(OCCN4CCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole?
The InChIKey is MJLBZFXLDHOOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-6-18-17(5-1)20-19(24-18)23-16-9-7-15(8-10-16)22-14-13-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2.
What are the key properties of 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole?
2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole has a molecular weight of 340.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 11484587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).