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

C19H18ClN3O2S3 — CID 27955221

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C19H18ClN3O2S3/c1-22(11-12-25-16-9-7-14(20)8-10-16)17(24)13-27-18-21-23(19(26)28-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyXYCQLOFXSHMMQI-UHFFFAOYSA-N
MW452.03 g/mol
LogP4.95
Rot. Bonds8

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

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 27955221) has the molecular formula C19H18ClN3O2S3 and a molecular weight of 452.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID27955221
Molecular FormulaC19H18ClN3O2S3
Molecular Weight452.03 g/mol
Exact Mass451.02
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C19H18ClN3O2S3/c1-22(11-12-25-16-9-7-14(20)8-10-16)17(24)13-27-18-21-23(19(26)28-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyXYCQLOFXSHMMQI-UHFFFAOYSA-N
XLogP4.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.03
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955216
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26893308
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 29377542
N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 2525782
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 3887273
1-(4-chlorophenyl)-N,5-dimethyl-N-(2-phenoxyethyl)-1,2,4-triazole-3-carboxamide
CID 24546553
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 18207019
1-(2,4-dimethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7420034
5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 60529143
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27942601
5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
CID 3971776

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 27955221) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CN(CCOc1ccc(Cl)cc1)C(=O)CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XYCQLOFXSHMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S3/c1-22(11-12-25-16-9-7-14(20)8-10-16)17(24)13-27-18-21-23(19(26)28-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 452.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27955221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).