(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate

C16H13NO2S — CID 15676484

IUPAC(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
SMILESCC(=O)OCc1cccc2sc(-c3ccccc3)nc12
InChIInChI=1S/C16H13NO2S/c1-11(18)19-10-13-8-5-9-14-15(13)17-16(20-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyAKZCIBODSHCTGE-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.03
Rot. Bonds3

About (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate

(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate (PubChem CID 15676484) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
PubChem CID15676484
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
SMILESCC(=O)OCc1cccc2sc(-c3ccccc3)nc12
InChIInChI=1S/C16H13NO2S/c1-11(18)19-10-13-8-5-9-14-15(13)17-16(20-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyAKZCIBODSHCTGE-UHFFFAOYSA-N
XLogP4.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate?
The IUPAC name of (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate (CID 15676484) is (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate.
What is the SMILES notation for (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate?
The canonical SMILES for (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate is CC(=O)OCc1cccc2sc(-c3ccccc3)nc12.
What is the InChIKey of (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate?
The InChIKey is AKZCIBODSHCTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-11(18)19-10-13-8-5-9-14-15(13)17-16(20-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3.
What are the key properties of (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate?
(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate has a molecular weight of 283.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzothiazol-4-yl)methyl acetate is sourced from PubChem (CID 15676484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).