N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C10H13N5O3S2 — CID 7866644

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C10H13N5O3S2/c1-14-6-12-13-9(14)19-4-7(16)11-2-3-15-8(17)5-20-10(15)18/h6H,2-5H2,1H3,(H,11,16)
InChIKeyYGVSGAALNLENHZ-UHFFFAOYSA-N
MW315.38 g/mol
LogP-0.28
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7866644) has the molecular formula C10H13N5O3S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7866644
Molecular FormulaC10H13N5O3S2
Molecular Weight315.38 g/mol
Exact Mass315.05
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C10H13N5O3S2/c1-14-6-12-13-9(14)19-4-7(16)11-2-3-15-8(17)5-20-10(15)18/h6H,2-5H2,1H3,(H,11,16)
InChIKeyYGVSGAALNLENHZ-UHFFFAOYSA-N
XLogP-0.28
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3903717
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 135403759
2-(4-methyl(1,2,4-triazol-3-ylthio))-N-(1,3-thiazolin-2-yl)acetamide
CID 2055093
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2515116
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
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2625069
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352509
1-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 7675548
2-[(4-Amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 7743191
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784982
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785173
1-[(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 8236262

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7866644) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YGVSGAALNLENHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S2/c1-14-6-12-13-9(14)19-4-7(16)11-2-3-15-8(17)5-20-10(15)18/h6H,2-5H2,1H3,(H,11,16).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 315.38 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7866644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).