[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate

C16H13NO2S — CID 4051239

IUPAC[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C16H13NO2S/c1-10-3-8-14-15(9-10)20-16(17-14)12-4-6-13(7-5-12)19-11(2)18/h3-9H,1-2H3
InChIKeySNKRBJQKYLEMRM-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.20
Rot. Bonds2

About [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate

[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate (PubChem CID 4051239) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
PubChem CID4051239
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C16H13NO2S/c1-10-3-8-14-15(9-10)20-16(17-14)12-4-6-13(7-5-12)19-11(2)18/h3-9H,1-2H3
InChIKeySNKRBJQKYLEMRM-UHFFFAOYSA-N
XLogP4.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate (CID 4051239) is [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The InChIKey is SNKRBJQKYLEMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-3-8-14-15(9-10)20-16(17-14)12-4-6-13(7-5-12)19-11(2)18/h3-9H,1-2H3.
What are the key properties of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate has a molecular weight of 283.35 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 4051239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).