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

C9H11N5O2S3 — CID 7785173

IUPACN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C9H11N5O2S3/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)
InChIKeyDVWMBDYLTAZIEG-UHFFFAOYSA-N
MW317.42 g/mol
LogP-0.13
Rot. Bonds6

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

N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 7785173) has the molecular formula C9H11N5O2S3 and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID7785173
Molecular FormulaC9H11N5O2S3
Molecular Weight317.42 g/mol
Exact Mass317.01
IUPAC NameN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C9H11N5O2S3/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)
InChIKeyDVWMBDYLTAZIEG-UHFFFAOYSA-N
XLogP-0.13
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3595175
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
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784982
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
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
CID 40546896
1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]imidazolidin-2-one
CID 45792920
1-piperazin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 61654801
1-[(4H-1,2,4-triazol-3-ylthio)acetyl]piperazine
CID 61654843

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 7785173) is N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCN1C(=O)CSC1=S.
What is the InChIKey of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is DVWMBDYLTAZIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S3/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-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 317.42 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 7785173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).