1,3-benzothiazol-2-ylmethyl benzoate

C15H11NO2S — CID 1263576

IUPAC1,3-benzothiazol-2-ylmethyl benzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C15H11NO2S/c17-15(11-6-2-1-3-7-11)18-10-14-16-12-8-4-5-9-13(12)19-14/h1-9H,10H2
InChIKeyOLEDMXDBAVQASQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.65
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl benzoate

1,3-benzothiazol-2-ylmethyl benzoate (PubChem CID 1263576) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl benzoate
PubChem CID1263576
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name1,3-benzothiazol-2-ylmethyl benzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C15H11NO2S/c17-15(11-6-2-1-3-7-11)18-10-14-16-12-8-4-5-9-13(12)19-14/h1-9H,10H2
InChIKeyOLEDMXDBAVQASQ-UHFFFAOYSA-N
XLogP3.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
(2-Methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
CID 2354514
2-(1,3-Benzothiazol-2-ylmethoxy)benzamide
CID 7642112
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
1,3-Benzothiazol-2-ylmethyl 2-hydroxybenzoate
CID 2390727
2-(benzothiazol-2-ylmethoxy)benzoic Acid
CID 8196429
2-(4-Aminophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 3665766
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl benzoate (CID 1263576) is 1,3-benzothiazol-2-ylmethyl benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl benzoate is O=C(OCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl benzoate?
The InChIKey is OLEDMXDBAVQASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-15(11-6-2-1-3-7-11)18-10-14-16-12-8-4-5-9-13(12)19-14/h1-9H,10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl benzoate?
1,3-benzothiazol-2-ylmethyl benzoate has a molecular weight of 269.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl benzoate is sourced from PubChem (CID 1263576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).