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

C15H12N2O2S2 — CID 12800048

IUPACS-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
SMILESNc1ccccc1SC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C15H12N2O2S2/c16-10-5-1-3-7-12(10)20-14(18)9-17-11-6-2-4-8-13(11)21-15(17)19/h1-8H,9,16H2
InChIKeyJWUMTOXGWMDMAS-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.96
Rot. Bonds3

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

S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate (PubChem CID 12800048) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
PubChem CID12800048
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC NameS-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
SMILESNc1ccccc1SC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C15H12N2O2S2/c16-10-5-1-3-7-12(10)20-14(18)9-17-11-6-2-4-8-13(11)21-15(17)19/h1-8H,9,16H2
InChIKeyJWUMTOXGWMDMAS-UHFFFAOYSA-N
XLogP2.96
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The IUPAC name of S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate (CID 12800048) is S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate.
What is the SMILES notation for S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The canonical SMILES for S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate is Nc1ccccc1SC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The InChIKey is JWUMTOXGWMDMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c16-10-5-1-3-7-12(10)20-14(18)9-17-11-6-2-4-8-13(11)21-15(17)19/h1-8H,9,16H2.
What are the key properties of S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate has a molecular weight of 316.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate is sourced from PubChem (CID 12800048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).