S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate

C7H8N2O2S2 — CID 22481077

IUPACS-(2-acetamido-1,3-thiazol-5-yl) ethanethioate
SMILESCC(=O)Nc1ncc(SC(C)=O)s1
InChIInChI=1S/C7H8N2O2S2/c1-4(10)9-7-8-3-6(13-7)12-5(2)11/h3H,1-2H3,(H,8,9,10)
InChIKeyOYTWNVNHKYTJPG-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.74
Rot. Bonds2

About S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate

S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate (PubChem CID 22481077) has the molecular formula C7H8N2O2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate.

Molecular Properties

Compound NameS-(2-acetamido-1,3-thiazol-5-yl) ethanethioate
PubChem CID22481077
Molecular FormulaC7H8N2O2S2
Molecular Weight216.29 g/mol
Exact Mass216.00
IUPAC NameS-(2-acetamido-1,3-thiazol-5-yl) ethanethioate
SMILESCC(=O)Nc1ncc(SC(C)=O)s1
InChIInChI=1S/C7H8N2O2S2/c1-4(10)9-7-8-3-6(13-7)12-5(2)11/h3H,1-2H3,(H,8,9,10)
InChIKeyOYTWNVNHKYTJPG-UHFFFAOYSA-N
XLogP1.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
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-(2-acetamido-1,3-thiazol-5-yl) ethanethioate?
The IUPAC name of S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate (CID 22481077) is S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate.
What is the SMILES notation for S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate?
The canonical SMILES for S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate is CC(=O)Nc1ncc(SC(C)=O)s1.
What is the InChIKey of S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate?
The InChIKey is OYTWNVNHKYTJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S2/c1-4(10)9-7-8-3-6(13-7)12-5(2)11/h3H,1-2H3,(H,8,9,10).
What are the key properties of S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate?
S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate has a molecular weight of 216.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-1,3-thiazol-5-yl) ethanethioate is sourced from PubChem (CID 22481077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).