1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate

C22H17NO3S — CID 7653236

IUPAC1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccccc1COc1ccccc1
InChIInChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-12-6-7-13-20(19)27-21)18-11-5-4-8-16(18)14-25-17-9-2-1-3-10-17/h1-13H,14-15H2
InChIKeyRJXKBMLYZFJDGU-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.23
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate

1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate (PubChem CID 7653236) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
PubChem CID7653236
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccccc1COc1ccccc1
InChIInChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-12-6-7-13-20(19)27-21)18-11-5-4-8-16(18)14-25-17-9-2-1-3-10-17/h1-13H,14-15H2
InChIKeyRJXKBMLYZFJDGU-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-phenylmethoxybenzoate
CID 7240035
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
(2-amino-2-oxoethyl) 2-(phenoxymethyl)benzoate
CID 7949384
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate (CID 7653236) is 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate is O=C(OCc1nc2ccccc2s1)c1ccccc1COc1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate?
The InChIKey is RJXKBMLYZFJDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-22(26-15-21-23-19-12-6-7-13-20(19)27-21)18-11-5-4-8-16(18)14-25-17-9-2-1-3-10-17/h1-13H,14-15H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate?
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate 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 2-(phenoxymethyl)benzoate is sourced from PubChem (CID 7653236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).