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

C11H15N5O3S2 — CID 9378549

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

(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 9378549) has the molecular formula C11H15N5O3S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 9378549
• Molecular Formula: C11H15N5O3S2
• Molecular Weight: 329.41 g/mol
• Exact Mass: 329.06
• IUPAC Name: (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: C[C@H](Sc1nncn1C)C(=O)NCCN1C(=O)CSC1=O
• InChI: InChI=1S/C11H15N5O3S2/c1-7(21-10-14-13-6-15(10)2)9(18)12-3-4-16-8(17)5-20-11(16)19/h6-7H,3-5H2,1-2H3,(H,12,18)/t7-/m0/s1
• InChIKey: XPFBAWYESUWLEJ-ZETCQYMHSA-N
• XLogP: 0.11
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.41
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 9378549) is (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nncn1C)C(=O)NCCN1C(=O)CSC1=O.

What is the InChIKey of (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is XPFBAWYESUWLEJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N5O3S2/c1-7(21-10-14-13-6-15(10)2)9(18)12-3-4-16-8(17)5-20-11(16)19/h6-7H,3-5H2,1-2H3,(H,12,18)/t7-/m0/s1.

What are the key properties of (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 329.41 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 9378549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).