1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate

C16H13NO3S — CID 722271

IUPAC1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NO3S/c1-19-12-8-6-11(7-9-12)16(18)20-10-15-17-13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3
InChIKeyHRKGBKZUDGEIHB-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.66
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate

1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate (PubChem CID 722271) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
PubChem CID722271
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NO3S/c1-19-12-8-6-11(7-9-12)16(18)20-10-15-17-13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3
InChIKeyHRKGBKZUDGEIHB-UHFFFAOYSA-N
XLogP3.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
CID 7854998
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate (CID 722271) is 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate?
The InChIKey is HRKGBKZUDGEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-19-12-8-6-11(7-9-12)16(18)20-10-15-17-13-4-2-3-5-14(13)21-15/h2-9H,10H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate?
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate has a molecular weight of 299.35 g/mol, XLogP of 3.66, 4 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 4-methoxybenzoate is sourced from PubChem (CID 722271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).