S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate

C16H13NO2S2 — CID 12561043

IUPACS-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
SMILESO=C(Cn1c(=O)sc2ccccc21)SCc1ccccc1
InChIInChI=1S/C16H13NO2S2/c18-15(20-11-12-6-2-1-3-7-12)10-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2
InChIKeyDOESQGXHLGEZMY-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.52
Rot. Bonds4

About S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate

S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate (PubChem CID 12561043) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate.

Molecular Properties

Compound NameS-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
PubChem CID12561043
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC NameS-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
SMILESO=C(Cn1c(=O)sc2ccccc21)SCc1ccccc1
InChIInChI=1S/C16H13NO2S2/c18-15(20-11-12-6-2-1-3-7-12)10-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2
InChIKeyDOESQGXHLGEZMY-UHFFFAOYSA-N
XLogP3.52
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The IUPAC name of S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate (CID 12561043) is S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate.
What is the SMILES notation for S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The canonical SMILES for S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate is O=C(Cn1c(=O)sc2ccccc21)SCc1ccccc1.
What is the InChIKey of S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The InChIKey is DOESQGXHLGEZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c18-15(20-11-12-6-2-1-3-7-12)10-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2.
What are the key properties of S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate has a molecular weight of 315.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate is sourced from PubChem (CID 12561043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).