1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate

C16H13NO3S — CID 2537834

IUPAC1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(CO)cc1
InChIInChI=1S/C16H13NO3S/c18-9-11-5-7-12(8-6-11)16(19)20-10-15-17-13-3-1-2-4-14(13)21-15/h1-8,18H,9-10H2
InChIKeyNIARYJLSSLTEGW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.15
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate

1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate (PubChem CID 2537834) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
PubChem CID2537834
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(CO)cc1
InChIInChI=1S/C16H13NO3S/c18-9-11-5-7-12(8-6-11)16(19)20-10-15-17-13-3-1-2-4-14(13)21-15/h1-8,18H,9-10H2
InChIKeyNIARYJLSSLTEGW-UHFFFAOYSA-N
XLogP3.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
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 2-(4-methylphenyl)acetate
CID 60604347

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate (CID 2537834) is 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate is O=C(OCc1nc2ccccc2s1)c1ccc(CO)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate?
The InChIKey is NIARYJLSSLTEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-9-11-5-7-12(8-6-11)16(19)20-10-15-17-13-3-1-2-4-14(13)21-15/h1-8,18H,9-10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate?
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate has a molecular weight of 299.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2537834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).