1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate

C23H15NO2S — CID 2438256

IUPAC1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H15NO2S/c25-23(26-14-21-24-19-11-5-6-12-20(19)27-21)22-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)22/h1-13H,14H2
InChIKeyJAQAVATYRDTHFD-UHFFFAOYSA-N
MW369.45 g/mol
LogP5.96
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate

1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate (PubChem CID 2438256) has the molecular formula C23H15NO2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
PubChem CID2438256
Molecular FormulaC23H15NO2S
Molecular Weight369.45 g/mol
Exact Mass369.08
IUPAC Name1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H15NO2S/c25-23(26-14-21-24-19-11-5-6-12-20(19)27-21)22-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)22/h1-13H,14H2
InChIKeyJAQAVATYRDTHFD-UHFFFAOYSA-N
XLogP5.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75413647
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
CID 46459730
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate (CID 2438256) is 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate is O=C(OCc1nc2ccccc2s1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate?
The InChIKey is JAQAVATYRDTHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO2S/c25-23(26-14-21-24-19-11-5-6-12-20(19)27-21)22-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)22/h1-13H,14H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate?
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 5.96, 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 anthracene-9-carboxylate is sourced from PubChem (CID 2438256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).