1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate

C21H15NO3S — CID 7700463

IUPAC1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H15NO3S/c23-21(24-14-20-22-18-11-4-5-12-19(18)26-20)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-13H,14H2
InChIKeyTVFRUUXASNMTII-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.45
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate

1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate (PubChem CID 7700463) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
PubChem CID7700463
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H15NO3S/c23-21(24-14-20-22-18-11-4-5-12-19(18)26-20)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-13H,14H2
InChIKeyTVFRUUXASNMTII-UHFFFAOYSA-N
XLogP5.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate
CID 60554573
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate (CID 7700463) is 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate is O=C(OCc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate?
The InChIKey is TVFRUUXASNMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S/c23-21(24-14-20-22-18-11-4-5-12-19(18)26-20)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-13H,14H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate?
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate has a molecular weight of 361.42 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate is sourced from PubChem (CID 7700463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).