[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate

C21H15NO2S — CID 7936333

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H15NO2S/c23-20(14-15-8-2-1-3-9-15)24-18-12-6-4-10-16(18)21-22-17-11-5-7-13-19(17)25-21/h1-13H,14H2
InChIKeyJMXXOJDQJISTED-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.11
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate

[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate (PubChem CID 7936333) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
PubChem CID7936333
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C21H15NO2S/c23-20(14-15-8-2-1-3-9-15)24-18-12-6-4-10-16(18)21-22-17-11-5-7-13-19(17)25-21/h1-13H,14H2
InChIKeyJMXXOJDQJISTED-UHFFFAOYSA-N
XLogP5.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-quinolin-2-ylphenyl) 2-phenylacetate
CID 174629476
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
CID 122207005
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
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
3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
CID 117480933
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7718933
[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
CID 168655174

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate (CID 7936333) is [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate?
The InChIKey is JMXXOJDQJISTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c23-20(14-15-8-2-1-3-9-15)24-18-12-6-4-10-16(18)21-22-17-11-5-7-13-19(17)25-21/h1-13H,14H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate?
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate has a molecular weight of 345.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate is sourced from PubChem (CID 7936333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).