5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole

C10H9NO2S — CID 94044870

IUPAC5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole
SMILESc1nc2cc(OC[C@H]3CO3)ccc2s1
InChIInChI=1S/C10H9NO2S/c1-2-10-9(11-6-14-10)3-7(1)12-4-8-5-13-8/h1-3,6,8H,4-5H2/t8-/m0/s1
InChIKeyATVXMTAUFAKSFA-QMMMGPOBSA-N
MW207.25 g/mol
LogP2.07
Rot. Bonds3

About 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole

5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole (PubChem CID 94044870) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole
PubChem CID94044870
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole
SMILESc1nc2cc(OC[C@H]3CO3)ccc2s1
InChIInChI=1S/C10H9NO2S/c1-2-10-9(11-6-14-10)3-7(1)12-4-8-5-13-8/h1-3,6,8H,4-5H2/t8-/m0/s1
InChIKeyATVXMTAUFAKSFA-QMMMGPOBSA-N
XLogP2.07
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.07
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

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
CID 94044665
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
2,4-bis(oxiran-2-ylmethoxy)pyridine
CID 129186899
2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 45095365
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
6-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
CID 123641845
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol
CID 147213170
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
The IUPAC name of 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole (CID 94044870) is 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole.
What is the SMILES notation for 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
The canonical SMILES for 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole is c1nc2cc(OC[C@H]3CO3)ccc2s1.
What is the InChIKey of 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
The InChIKey is ATVXMTAUFAKSFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-10-9(11-6-14-10)3-7(1)12-4-8-5-13-8/h1-3,6,8H,4-5H2/t8-/m0/s1.
What are the key properties of 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole?
5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole has a molecular weight of 207.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-oxiran-2-yl]methoxy]-1,3-benzothiazole is sourced from PubChem (CID 94044870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).