2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide

C12H16N2O4S3 — CID 71316399

IUPAC2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CSCC(=O)NC1CCSC1=O)NC1CCSC1=O
InChIInChI=1S/C12H16N2O4S3/c15-9(13-7-1-3-20-11(7)17)5-19-6-10(16)14-8-2-4-21-12(8)18/h7-8H,1-6H2,(H,13,15)(H,14,16)
InChIKeyZDLGRWLIZGRLAD-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.02
Rot. Bonds6

About 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide

2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 71316399) has the molecular formula C12H16N2O4S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
PubChem CID71316399
Molecular FormulaC12H16N2O4S3
Molecular Weight348.47 g/mol
Exact Mass348.03
IUPAC Name2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CSCC(=O)NC1CCSC1=O)NC1CCSC1=O
InChIInChI=1S/C12H16N2O4S3/c15-9(13-7-1-3-20-11(7)17)5-19-6-10(16)14-8-2-4-21-12(8)18/h7-8H,1-6H2,(H,13,15)(H,14,16)
InChIKeyZDLGRWLIZGRLAD-UHFFFAOYSA-N
XLogP0.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
CID 129318624
2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71873084
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
[2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetyl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 86298463
2-ethoxy-N-(2-oxothiolan-3-yl)acetamide
CID 655601
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 124607487
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 2904820
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid
CID 102491660

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide (CID 71316399) is 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide is O=C(CSCC(=O)NC1CCSC1=O)NC1CCSC1=O.
What is the InChIKey of 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is ZDLGRWLIZGRLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S3/c15-9(13-7-1-3-20-11(7)17)5-19-6-10(16)14-8-2-4-21-12(8)18/h7-8H,1-6H2,(H,13,15)(H,14,16).
What are the key properties of 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 348.47 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 71316399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).