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

C8H9N5O2S2 — CID 135403759

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
SMILESCn1cnnc1SCC(=O)/N=C1/NC(=O)CS1
InChIInChI=1S/C8H9N5O2S2/c1-13-4-9-12-8(13)17-3-6(15)11-7-10-5(14)2-16-7/h4H,2-3H2,1H3,(H,10,11,14,15)
InChIKeyCRKYYSWNGGLEQD-UHFFFAOYSA-N
MW271.33 g/mol
LogP-0.35
Rot. Bonds3

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide (PubChem CID 135403759) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
PubChem CID135403759
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
SMILESCn1cnnc1SCC(=O)/N=C1/NC(=O)CS1
InChIInChI=1S/C8H9N5O2S2/c1-13-4-9-12-8(13)17-3-6(15)11-7-10-5(14)2-16-7/h4H,2-3H2,1H3,(H,10,11,14,15)
InChIKeyCRKYYSWNGGLEQD-UHFFFAOYSA-N
XLogP-0.35
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide (CID 135403759) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide is Cn1cnnc1SCC(=O)/N=C1/NC(=O)CS1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
The InChIKey is CRKYYSWNGGLEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c1-13-4-9-12-8(13)17-3-6(15)11-7-10-5(14)2-16-7/h4H,2-3H2,1H3,(H,10,11,14,15).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide has a molecular weight of 271.33 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide is sourced from PubChem (CID 135403759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).