2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one

C14H11NO2S — CID 102056950

IUPAC2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1Cc1cccc(O)c1
InChIInChI=1S/C14H11NO2S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)18-15/h1-8,16H,9H2
InChIKeyYKQHYNKVGZGFQD-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.82
Rot. Bonds2

About 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one

2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one (PubChem CID 102056950) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one
PubChem CID102056950
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1Cc1cccc(O)c1
InChIInChI=1S/C14H11NO2S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)18-15/h1-8,16H,9H2
InChIKeyYKQHYNKVGZGFQD-UHFFFAOYSA-N
XLogP2.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one (CID 102056950) is 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1Cc1cccc(O)c1.
What is the InChIKey of 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is YKQHYNKVGZGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)18-15/h1-8,16H,9H2.
What are the key properties of 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one?
2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 257.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenyl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 102056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).