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

C15H13Cl2N5O3S2 — CID 2548285

IUPAC2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C15H13Cl2N5O3S2/c16-8-1-2-10(17)9(5-8)13-19-14(21-20-13)26-6-11(23)18-3-4-22-12(24)7-27-15(22)25/h1-2,5H,3-4,6-7H2,(H,18,23)(H,19,20,21)
InChIKeyHRNFYMAZHNVFSY-UHFFFAOYSA-N
MW446.34 g/mol
LogP2.68
Rot. Bonds7

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

2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2548285) has the molecular formula C15H13Cl2N5O3S2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID2548285
Molecular FormulaC15H13Cl2N5O3S2
Molecular Weight446.34 g/mol
Exact Mass444.98
IUPAC Name2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C15H13Cl2N5O3S2/c16-8-1-2-10(17)9(5-8)13-19-14(21-20-13)26-6-11(23)18-3-4-22-12(24)7-27-15(22)25/h1-2,5H,3-4,6-7H2,(H,18,23)(H,19,20,21)
InChIKeyHRNFYMAZHNVFSY-UHFFFAOYSA-N
XLogP2.68
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2548285) is 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is O=C(CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is HRNFYMAZHNVFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O3S2/c16-8-1-2-10(17)9(5-8)13-19-14(21-20-13)26-6-11(23)18-3-4-22-12(24)7-27-15(22)25/h1-2,5H,3-4,6-7H2,(H,18,23)(H,19,20,21).
What are the key properties of 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 446.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2548285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).