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

C14H11NO4S — CID 155902987

IUPAC2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(O)c1
InChIInChI=1S/C14H11NO4S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)20(15,18)19/h1-8,16H,9H2
InChIKeyQPQWTLJAYWNSFY-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.74
Rot. Bonds2

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

2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 155902987) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID155902987
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(O)c1
InChIInChI=1S/C14H11NO4S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)20(15,18)19/h1-8,16H,9H2
InChIKeyQPQWTLJAYWNSFY-UHFFFAOYSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.74
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]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 155902987) is 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(O)c1.
What is the InChIKey of 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QPQWTLJAYWNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)20(15,18)19/h1-8,16H,9H2.
What are the key properties of 2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 289.31 g/mol, XLogP of 1.74, 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]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 155902987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).