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

C16H17N5O3S2 — CID 4880889

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1
InChIInChI=1S/C16H17N5O3S2/c1-11-18-19-15(21(11)12-5-3-2-4-6-12)25-9-13(22)17-7-8-20-14(23)10-26-16(20)24/h2-6H,7-10H2,1H3,(H,17,22)
InChIKeyVAIJIHXRBUCOQN-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.48
Rot. Bonds7

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

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4880889) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4880889
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1
InChIInChI=1S/C16H17N5O3S2/c1-11-18-19-15(21(11)12-5-3-2-4-6-12)25-9-13(22)17-7-8-20-14(23)10-26-16(20)24/h2-6H,7-10H2,1H3,(H,17,22)
InChIKeyVAIJIHXRBUCOQN-UHFFFAOYSA-N
XLogP1.48
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4880889) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VAIJIHXRBUCOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-11-18-19-15(21(11)12-5-3-2-4-6-12)25-9-13(22)17-7-8-20-14(23)10-26-16(20)24/h2-6H,7-10H2,1H3,(H,17,22).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 391.48 g/mol, XLogP of 1.48, 7 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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4880889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).