1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate

C15H13NO3S — CID 2999130

IUPAC1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3ccccc3s2)c(C)o1
InChIInChI=1S/C15H13NO3S/c1-9-7-11(10(2)19-9)15(17)18-8-14-16-12-5-3-4-6-13(12)20-14/h3-7H,8H2,1-2H3
InChIKeyAYQRWVLKIAMNON-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.86
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate

1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 2999130) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate
PubChem CID2999130
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3ccccc3s2)c(C)o1
InChIInChI=1S/C15H13NO3S/c1-9-7-11(10(2)19-9)15(17)18-8-14-16-12-5-3-4-6-13(12)20-14/h3-7H,8H2,1-2H3
InChIKeyAYQRWVLKIAMNON-UHFFFAOYSA-N
XLogP3.86
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.86
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 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate (CID 2999130) is 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCc2nc3ccccc3s2)c(C)o1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is AYQRWVLKIAMNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-9-7-11(10(2)19-9)15(17)18-8-14-16-12-5-3-4-6-13(12)20-14/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.86, 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 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2999130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).