N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C13H12N4O4S3 — CID 2086180

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)o1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H12N4O4S3/c18-9(14-3-4-17-10(19)7-24-13(17)20)6-23-12-16-15-11(21-12)8-2-1-5-22-8/h1-2,5H,3-4,6-7H2,(H,14,18)
InChIKeyPWRSQLHEWLIIQP-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.70
Rot. Bonds7

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2086180) has the molecular formula C13H12N4O4S3 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID2086180
Molecular FormulaC13H12N4O4S3
Molecular Weight384.46 g/mol
Exact Mass384.00
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)o1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H12N4O4S3/c18-9(14-3-4-17-10(19)7-24-13(17)20)6-23-12-16-15-11(21-12)8-2-1-5-22-8/h1-2,5H,3-4,6-7H2,(H,14,18)
InChIKeyPWRSQLHEWLIIQP-UHFFFAOYSA-N
XLogP1.70
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 2086180) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccs2)o1)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is PWRSQLHEWLIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S3/c18-9(14-3-4-17-10(19)7-24-13(17)20)6-23-12-16-15-11(21-12)8-2-1-5-22-8/h1-2,5H,3-4,6-7H2,(H,14,18).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2086180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).