2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide

C15H15N5O3S — CID 156597502

IUPAC2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nncc2CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C15H15N5O3S/c1-10-2-4-11(5-3-10)17-13(21)8-20-12(6-16-18-20)7-19-14(22)9-24-15(19)23/h2-6H,7-9H2,1H3,(H,17,21)
InChIKeyBGMLSACTQSPYAM-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.42
Rot. Bonds5

About 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide

2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 156597502) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID156597502
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nncc2CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C15H15N5O3S/c1-10-2-4-11(5-3-10)17-13(21)8-20-12(6-16-18-20)7-19-14(22)9-24-15(19)23/h2-6H,7-9H2,1H3,(H,17,21)
InChIKeyBGMLSACTQSPYAM-UHFFFAOYSA-N
XLogP1.42
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide (CID 156597502) is 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2nncc2CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is BGMLSACTQSPYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10-2-4-11(5-3-10)17-13(21)8-20-12(6-16-18-20)7-19-14(22)9-24-15(19)23/h2-6H,7-9H2,1H3,(H,17,21).
What are the key properties of 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 345.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 156597502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).