N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C18H17N3O2S3 — CID 8522744

IUPACN-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)NCCOc1ccccc1
InChIInChI=1S/C18H17N3O2S3/c22-16(19-11-12-23-15-9-5-2-6-10-15)13-25-17-20-21(18(24)26-17)14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,22)
InChIKeyGMWCDWLGKLGXLO-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.95
Rot. Bonds8

About N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 8522744) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID8522744
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC NameN-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)NCCOc1ccccc1
InChIInChI=1S/C18H17N3O2S3/c22-16(19-11-12-23-15-9-5-2-6-10-15)13-25-17-20-21(18(24)26-17)14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,22)
InChIKeyGMWCDWLGKLGXLO-UHFFFAOYSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 8522744) is N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nn(-c2ccccc2)c(=S)s1)NCCOc1ccccc1.
What is the InChIKey of N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is GMWCDWLGKLGXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c22-16(19-11-12-23-15-9-5-2-6-10-15)13-25-17-20-21(18(24)26-17)14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,22).
What are the key properties of N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 8522744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).