phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

C16H13NO3S — CID 854227

IUPACphenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)sc2ccccc21)Oc1ccccc1
InChIInChI=1S/C16H13NO3S/c18-15(20-12-6-2-1-3-7-12)10-11-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2
InChIKeySPZQPFPZGFFELI-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.06
Rot. Bonds4

About phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 854227) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namephenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID854227
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namephenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)sc2ccccc21)Oc1ccccc1
InChIInChI=1S/C16H13NO3S/c18-15(20-12-6-2-1-3-7-12)10-11-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2
InChIKeySPZQPFPZGFFELI-UHFFFAOYSA-N
XLogP3.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 854227) is phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is O=C(CCn1c(=O)sc2ccccc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is SPZQPFPZGFFELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-15(20-12-6-2-1-3-7-12)10-11-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2.
What are the key properties of phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 299.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 854227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).