2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole

C18H19NO2S — CID 72705954

IUPAC2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
SMILESCC(C)COc1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19NO2S/c1-13(2)11-20-14-7-9-15(10-8-14)21-12-18-19-16-5-3-4-6-17(16)22-18/h3-10,13H,11-12H2,1-2H3
InChIKeyOGSLWVHAGMGYIO-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.91
Rot. Bonds6

About 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole

2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole (PubChem CID 72705954) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
PubChem CID72705954
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
SMILESCC(C)COc1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19NO2S/c1-13(2)11-20-14-7-9-15(10-8-14)21-12-18-19-16-5-3-4-6-17(16)22-18/h3-10,13H,11-12H2,1-2H3
InChIKeyOGSLWVHAGMGYIO-UHFFFAOYSA-N
XLogP4.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83976275
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
CID 104631389
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole (CID 72705954) is 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole is CC(C)COc1ccc(OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is OGSLWVHAGMGYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13(2)11-20-14-7-9-15(10-8-14)21-12-18-19-16-5-3-4-6-17(16)22-18/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole?
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 313.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 72705954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).