[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate

C16H12BrNO4S — CID 141324466

IUPAC[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate
SMILESO=C(OC(O)Cn1sc2ccccc2c1=O)c1cccc(Br)c1
InChIInChI=1S/C16H12BrNO4S/c17-11-5-3-4-10(8-11)16(21)22-14(19)9-18-15(20)12-6-1-2-7-13(12)23-18/h1-8,14,19H,9H2
InChIKeyFJOCJEQYYHVBHH-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.00
Rot. Bonds4

About [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate

[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate (PubChem CID 141324466) has the molecular formula C16H12BrNO4S and a molecular weight of 394.25 g/mol. Its IUPAC name is [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate
PubChem CID141324466
Molecular FormulaC16H12BrNO4S
Molecular Weight394.25 g/mol
Exact Mass392.97
IUPAC Name[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate
SMILESO=C(OC(O)Cn1sc2ccccc2c1=O)c1cccc(Br)c1
InChIInChI=1S/C16H12BrNO4S/c17-11-5-3-4-10(8-11)16(21)22-14(19)9-18-15(20)12-6-1-2-7-13(12)23-18/h1-8,14,19H,9H2
InChIKeyFJOCJEQYYHVBHH-UHFFFAOYSA-N
XLogP3.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate?
The IUPAC name of [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate (CID 141324466) is [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate.
What is the SMILES notation for [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate?
The canonical SMILES for [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate is O=C(OC(O)Cn1sc2ccccc2c1=O)c1cccc(Br)c1.
What is the InChIKey of [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate?
The InChIKey is FJOCJEQYYHVBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S/c17-11-5-3-4-10(8-11)16(21)22-14(19)9-18-15(20)12-6-1-2-7-13(12)23-18/h1-8,14,19H,9H2.
What are the key properties of [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate?
[1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate has a molecular weight of 394.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)ethyl] 3-bromobenzoate is sourced from PubChem (CID 141324466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).