1,3-benzothiazol-2-ylmethyl furan-2-carboxylate

C13H9NO3S — CID 699696

IUPAC1,3-benzothiazol-2-ylmethyl furan-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccco1
InChIInChI=1S/C13H9NO3S/c15-13(10-5-3-7-16-10)17-8-12-14-9-4-1-2-6-11(9)18-12/h1-7H,8H2
InChIKeyPJRURXNAXYYXBL-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.25
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate

1,3-benzothiazol-2-ylmethyl furan-2-carboxylate (PubChem CID 699696) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl furan-2-carboxylate
PubChem CID699696
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name1,3-benzothiazol-2-ylmethyl furan-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccco1
InChIInChI=1S/C13H9NO3S/c15-13(10-5-3-7-16-10)17-8-12-14-9-4-1-2-6-11(9)18-12/h1-7H,8H2
InChIKeyPJRURXNAXYYXBL-UHFFFAOYSA-N
XLogP3.25
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate (CID 699696) is 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1ccco1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate?
The InChIKey is PJRURXNAXYYXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13(10-5-3-7-16-10)17-8-12-14-9-4-1-2-6-11(9)18-12/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate?
1,3-benzothiazol-2-ylmethyl furan-2-carboxylate has a molecular weight of 259.29 g/mol, XLogP of 3.25, 3 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 furan-2-carboxylate is sourced from PubChem (CID 699696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).