2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole

C11H11NO2S — CID 94044665

IUPAC2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
SMILESCc1nc2ccc(OC[C@@H]3CO3)cc2s1
InChIInChI=1S/C11H11NO2S/c1-7-12-10-3-2-8(4-11(10)15-7)13-5-9-6-14-9/h2-4,9H,5-6H2,1H3/t9-/m1/s1
InChIKeyZOPKMQMRUQGNPN-SECBINFHSA-N
MW221.28 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole

2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole (PubChem CID 94044665) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
PubChem CID94044665
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
SMILESCc1nc2ccc(OC[C@@H]3CO3)cc2s1
InChIInChI=1S/C11H11NO2S/c1-7-12-10-3-2-8(4-11(10)15-7)13-5-9-6-14-9/h2-4,9H,5-6H2,1H3/t9-/m1/s1
InChIKeyZOPKMQMRUQGNPN-SECBINFHSA-N
XLogP2.38
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.38
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-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole
CID 94044870
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810
sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
CID 118723898
6-(4-chlorophenoxy)-2-methyl-1,3-benzothiazole
CID 134093726
2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 45095365
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole (CID 94044665) is 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole is Cc1nc2ccc(OC[C@@H]3CO3)cc2s1.
What is the InChIKey of 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
The InChIKey is ZOPKMQMRUQGNPN-SECBINFHSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-12-10-3-2-8(4-11(10)15-7)13-5-9-6-14-9/h2-4,9H,5-6H2,1H3/t9-/m1/s1.
What are the key properties of 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole has a molecular weight of 221.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole is sourced from PubChem (CID 94044665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).