S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate

C8H8N2O3S2 — CID 23347854

IUPACS-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate
SMILESCC(=O)NC(=O)CSC(=O)c1cscn1
InChIInChI=1S/C8H8N2O3S2/c1-5(11)10-7(12)3-15-8(13)6-2-14-4-9-6/h2,4H,3H2,1H3,(H,10,11,12)
InChIKeyCROYOTVDNVOBAF-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.68
Rot. Bonds3

About S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate

S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate (PubChem CID 23347854) has the molecular formula C8H8N2O3S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate
PubChem CID23347854
Molecular FormulaC8H8N2O3S2
Molecular Weight244.30 g/mol
Exact Mass244.00
IUPAC NameS-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate
SMILESCC(=O)NC(=O)CSC(=O)c1cscn1
InChIInChI=1S/C8H8N2O3S2/c1-5(11)10-7(12)3-15-8(13)6-2-14-4-9-6/h2,4H,3H2,1H3,(H,10,11,12)
InChIKeyCROYOTVDNVOBAF-UHFFFAOYSA-N
XLogP0.68
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-oxoethyl) 1,3-thiazole-4-carbothioate?
The IUPAC name of S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate (CID 23347854) is S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate?
The canonical SMILES for S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate is CC(=O)NC(=O)CSC(=O)c1cscn1.
What is the InChIKey of S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate?
The InChIKey is CROYOTVDNVOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S2/c1-5(11)10-7(12)3-15-8(13)6-2-14-4-9-6/h2,4H,3H2,1H3,(H,10,11,12).
What are the key properties of S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate?
S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate has a molecular weight of 244.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-2-oxoethyl) 1,3-thiazole-4-carbothioate is sourced from PubChem (CID 23347854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).