2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid

C15H11NO4S — CID 13097111

IUPAC2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C15H11NO4S/c17-14(18)9-16-12-7-6-11(8-13(12)21-15(16)19)20-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKeyUVFCWJRWUMLCCW-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.94
Rot. Bonds4

About 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid

2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid (PubChem CID 13097111) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid
PubChem CID13097111
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C15H11NO4S/c17-14(18)9-16-12-7-6-11(8-13(12)21-15(16)19)20-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKeyUVFCWJRWUMLCCW-UHFFFAOYSA-N
XLogP2.94
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid (CID 13097111) is 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid is O=C(O)Cn1c(=O)sc2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid?
The InChIKey is UVFCWJRWUMLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-14(18)9-16-12-7-6-11(8-13(12)21-15(16)19)20-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18).
What are the key properties of 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid?
2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid has a molecular weight of 301.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 13097111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).