(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate

C16H15NO4S — CID 51056964

IUPAC(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
SMILESO.O=C(Cc1ccccc1)OCn1c(=O)sc2ccccc21
InChIInChI=1S/C16H13NO3S.H2O/c18-15(10-12-6-2-1-3-7-12)20-11-17-13-8-4-5-9-14(13)21-16(17)19;/h1-9H,10-11H2;1H2
InChIKeyHFRZYXHOXJVQHW-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.98
Rot. Bonds4

About (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate

(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate (PubChem CID 51056964) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate.

Molecular Properties

Compound Name(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
PubChem CID51056964
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
SMILESO.O=C(Cc1ccccc1)OCn1c(=O)sc2ccccc21
InChIInChI=1S/C16H13NO3S.H2O/c18-15(10-12-6-2-1-3-7-12)20-11-17-13-8-4-5-9-14(13)21-16(17)19;/h1-9H,10-11H2;1H2
InChIKeyHFRZYXHOXJVQHW-UHFFFAOYSA-N
XLogP1.98
TPSA79.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate
CID 4215535
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
CID 12561043
2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4294591
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823346
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
ethyl 2-phenylacetate;hydrate
CID 141257001
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
CID 51056962
(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823337
(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3371314

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate?
The IUPAC name of (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate (CID 51056964) is (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate.
What is the SMILES notation for (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate?
The canonical SMILES for (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate is O.O=C(Cc1ccccc1)OCn1c(=O)sc2ccccc21.
What is the InChIKey of (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate?
The InChIKey is HFRZYXHOXJVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S.H2O/c18-15(10-12-6-2-1-3-7-12)20-11-17-13-8-4-5-9-14(13)21-16(17)19;/h1-9H,10-11H2;1H2.
What are the key properties of (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate?
(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate has a molecular weight of 317.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate is sourced from PubChem (CID 51056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).