2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole

C16H13NO2S — CID 23289243

IUPAC2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OCC2CO2)c1
InChIInChI=1S/C16H13NO2S/c1-3-7-14(19-10-11-9-18-11)12(5-1)16-17-13-6-2-4-8-15(13)20-16/h1-8,11H,9-10H2
InChIKeyXRGIVIPSDXNDLG-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.74
Rot. Bonds4

About 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole

2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole (PubChem CID 23289243) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
PubChem CID23289243
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OCC2CO2)c1
InChIInChI=1S/C16H13NO2S/c1-3-7-14(19-10-11-9-18-11)12(5-1)16-17-13-6-2-4-8-15(13)20-16/h1-8,11H,9-10H2
InChIKeyXRGIVIPSDXNDLG-UHFFFAOYSA-N
XLogP3.74
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487
(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol
CID 67396084
5-[2-[[(2S)-oxiran-2-yl]methoxy]phenyl]-1,3-thiazole
CID 142614385
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole
CID 88836655
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 2101991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole (CID 23289243) is 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole is c1ccc(-c2nc3ccccc3s2)c(OCC2CO2)c1.
What is the InChIKey of 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole?
The InChIKey is XRGIVIPSDXNDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-3-7-14(19-10-11-9-18-11)12(5-1)16-17-13-6-2-4-8-15(13)20-16/h1-8,11H,9-10H2.
What are the key properties of 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole?
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole has a molecular weight of 283.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 23289243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).