2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole

C15H11NOS — CID 15442374

IUPAC2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
SMILESc1ccc([C@@H]2O[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11NOS/c1-2-6-10(7-3-1)13-14(17-13)15-16-11-8-4-5-9-12(11)18-15/h1-9,13-14H/t13-,14+/m0/s1
InChIKeyOTGYTYUVJUQFPP-UONOGXRCSA-N
MW253.33 g/mol
LogP4.11
Rot. Bonds2

About 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole

2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole (PubChem CID 15442374) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
PubChem CID15442374
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
SMILESc1ccc([C@@H]2O[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11NOS/c1-2-6-10(7-3-1)13-14(17-13)15-16-11-8-4-5-9-12(11)18-15/h1-9,13-14H/t13-,14+/m0/s1
InChIKeyOTGYTYUVJUQFPP-UONOGXRCSA-N
XLogP4.11
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
(3R)-3-(1,3-benzothiazol-2-yl)morpholine
CID 96788923
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
6-(1,3-benzothiazol-2-yl)morpholin-2-amine
CID 175499040
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-(1,2-dihydropyridin-2-yl)-1,3-benzothiazole
CID 5251875
2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-1,3-benzothiazole
CID 129361833
1,3-bis(1,3-benzothiazol-2-yl)-2-oxo-4,5-diphenylcyclopentane-1-carbonitrile
CID 102437419
4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
CID 86741818
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole (CID 15442374) is 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole is c1ccc([C@@H]2O[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole?
The InChIKey is OTGYTYUVJUQFPP-UONOGXRCSA-N. The full InChI is InChI=1S/C15H11NOS/c1-2-6-10(7-3-1)13-14(17-13)15-16-11-8-4-5-9-12(11)18-15/h1-9,13-14H/t13-,14+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole?
2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole has a molecular weight of 253.33 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 15442374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).