N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide

C12H10Cl3N3O2S2 — CID 7920097

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCCSc1nnc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl3N3O2S2/c1-2-21-12-18-17-11(22-12)16-10(19)5-20-9-4-7(14)6(13)3-8(9)15/h3-4H,2,5H2,1H3,(H,16,17,19)
InChIKeyUWFGYKXJCORIEQ-UHFFFAOYSA-N
MW398.72 g/mol
LogP4.63
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 7920097) has the molecular formula C12H10Cl3N3O2S2 and a molecular weight of 398.72 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID7920097
Molecular FormulaC12H10Cl3N3O2S2
Molecular Weight398.72 g/mol
Exact Mass396.93
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCCSc1nnc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl3N3O2S2/c1-2-21-12-18-17-11(22-12)16-10(19)5-20-9-4-7(14)6(13)3-8(9)15/h3-4H,2,5H2,1H3,(H,16,17,19)
InChIKeyUWFGYKXJCORIEQ-UHFFFAOYSA-N
XLogP4.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701531
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697572
2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23908479
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7858558
2-benzhydryloxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 39910044
3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18864985
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18864550
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3308959

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 7920097) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide is CCSc1nnc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is UWFGYKXJCORIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O2S2/c1-2-21-12-18-17-11(22-12)16-10(19)5-20-9-4-7(14)6(13)3-8(9)15/h3-4H,2,5H2,1H3,(H,16,17,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 398.72 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 7920097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).