1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate

C22H17NO3S — CID 7240035

IUPAC1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-11-4-5-12-20(19)27-21)17-9-6-10-18(13-17)25-14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyBEKUEAMSEPZZQO-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.23
Rot. Bonds6

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

1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate (PubChem CID 7240035) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
PubChem CID7240035
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-11-4-5-12-20(19)27-21)17-9-6-10-18(13-17)25-14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyBEKUEAMSEPZZQO-UHFFFAOYSA-N
XLogP5.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
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 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-phenylmethoxyphenoxy)acetyl]acetohydrazide
CID 24538886
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate (CID 7240035) is 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate is O=C(OCc1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate?
The InChIKey is BEKUEAMSEPZZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-11-4-5-12-20(19)27-21)17-9-6-10-18(13-17)25-14-16-7-2-1-3-8-16/h1-13H,14-15H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate?
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate has a molecular weight of 375.45 g/mol, XLogP of 5.23, 6 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-phenylmethoxybenzoate is sourced from PubChem (CID 7240035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).