1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate

C15H13NO4S — CID 144601887

IUPAC1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate
SMILESO.O=C(Cc1ccccc1)N1C(=O)c2ccccc2S1=O
InChIInChI=1S/C15H11NO3S.H2O/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)20(16)19;/h1-9H,10H2;1H2
InChIKeyQYAVXMVCZUSXMA-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.11
Rot. Bonds2

About 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate

1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate (PubChem CID 144601887) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate.

Molecular Properties

Compound Name1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate
PubChem CID144601887
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate
SMILESO.O=C(Cc1ccccc1)N1C(=O)c2ccccc2S1=O
InChIInChI=1S/C15H11NO3S.H2O/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)20(16)19;/h1-9H,10H2;1H2
InChIKeyQYAVXMVCZUSXMA-UHFFFAOYSA-N
XLogP1.11
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate?
The IUPAC name of 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate (CID 144601887) is 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate.
What is the SMILES notation for 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate?
The canonical SMILES for 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate is O.O=C(Cc1ccccc1)N1C(=O)c2ccccc2S1=O.
What is the InChIKey of 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate?
The InChIKey is QYAVXMVCZUSXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S.H2O/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)20(16)19;/h1-9H,10H2;1H2.
What are the key properties of 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate?
1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate has a molecular weight of 303.34 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one;hydrate is sourced from PubChem (CID 144601887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).