N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide

C17H13Cl2N3O2S2 — CID 37027667

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H13Cl2N3O2S2/c18-13-7-6-12(8-14(13)19)24-9-15(23)20-16-21-22-17(26-16)25-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21,23)
InChIKeyKFJZLQIBFFAHJS-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.15
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide (PubChem CID 37027667) has the molecular formula C17H13Cl2N3O2S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
PubChem CID37027667
Molecular FormulaC17H13Cl2N3O2S2
Molecular Weight426.35 g/mol
Exact Mass424.98
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H13Cl2N3O2S2/c18-13-7-6-12(8-14(13)19)24-9-15(23)20-16-21-22-17(26-16)25-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21,23)
InChIKeyKFJZLQIBFFAHJS-UHFFFAOYSA-N
XLogP5.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 43025617
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 35271332
2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 44957887
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3304160
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide (CID 37027667) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide?
The InChIKey is KFJZLQIBFFAHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S2/c18-13-7-6-12(8-14(13)19)24-9-15(23)20-16-21-22-17(26-16)25-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21,23).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide has a molecular weight of 426.35 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 37027667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).