(2-phenyl-1,3-benzothiazol-7-yl)methyl acetate

C16H13NO2S — CID 15676491

IUPAC(2-phenyl-1,3-benzothiazol-7-yl)methyl acetate
SMILESCC(=O)OCc1cccc2nc(-c3ccccc3)sc12
InChIInChI=1S/C16H13NO2S/c1-11(18)19-10-13-8-5-9-14-15(13)20-16(17-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyMGTPBKFAAVWINI-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.03
Rot. Bonds3

About (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate

(2-phenyl-1,3-benzothiazol-7-yl)methyl acetate (PubChem CID 15676491) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzothiazol-7-yl)methyl acetate
PubChem CID15676491
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(2-phenyl-1,3-benzothiazol-7-yl)methyl acetate
SMILESCC(=O)OCc1cccc2nc(-c3ccccc3)sc12
InChIInChI=1S/C16H13NO2S/c1-11(18)19-10-13-8-5-9-14-15(13)20-16(17-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyMGTPBKFAAVWINI-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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Related Compounds

(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
CID 15676484
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl acetate
CID 174472025
benzyl acetate
CID 8785
ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526742
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
(2-sulfanylphenyl)methyl acetate
CID 118370744
2-(3-methylphenyl)-1,3-benzothiazol-7-amine
CID 82231870
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate?
The IUPAC name of (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate (CID 15676491) is (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate.
What is the SMILES notation for (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate?
The canonical SMILES for (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate is CC(=O)OCc1cccc2nc(-c3ccccc3)sc12.
What is the InChIKey of (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate?
The InChIKey is MGTPBKFAAVWINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-11(18)19-10-13-8-5-9-14-15(13)20-16(17-14)12-6-3-2-4-7-12/h2-9H,10H2,1H3.
What are the key properties of (2-phenyl-1,3-benzothiazol-7-yl)methyl acetate?
(2-phenyl-1,3-benzothiazol-7-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-7-yl)methyl acetate is sourced from PubChem (CID 15676491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).