N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C9H11N5O3S2 — CID 7784982

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C9H11N5O3S2/c15-6(3-18-8-11-5-12-13-8)10-1-2-14-7(16)4-19-9(14)17/h5H,1-4H2,(H,10,15)(H,11,12,13)
InChIKeySXWRIDYTUNJZPV-UHFFFAOYSA-N
MW301.35 g/mol
LogP-0.29
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 7784982) has the molecular formula C9H11N5O3S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID7784982
Molecular FormulaC9H11N5O3S2
Molecular Weight301.35 g/mol
Exact Mass301.03
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C9H11N5O3S2/c15-6(3-18-8-11-5-12-13-8)10-1-2-14-7(16)4-19-9(14)17/h5H,1-4H2,(H,10,15)(H,11,12,13)
InChIKeySXWRIDYTUNJZPV-UHFFFAOYSA-N
XLogP-0.29
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-0.29
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

N,N-diethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 711682
1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 39928745
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2625008
(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
(2R)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785040
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785173
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866644
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 8988329
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378549
(2R)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378551
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 18230403
N-propyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 20788113

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 7784982) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is SXWRIDYTUNJZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S2/c15-6(3-18-8-11-5-12-13-8)10-1-2-14-7(16)4-19-9(14)17/h5H,1-4H2,(H,10,15)(H,11,12,13).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 301.35 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 7784982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).