2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C13H10ClF3N4O2S2 — CID 4063194

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C13H10ClF3N4O2S2/c1-6(22)18-11-20-21-12(25-11)24-5-10(23)19-9-4-7(13(15,16)17)2-3-8(9)14/h2-4H,5H2,1H3,(H,19,23)(H,18,20,22)
InChIKeySXYDZQHNGDAVRQ-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.90
Rot. Bonds5

About 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 4063194) has the molecular formula C13H10ClF3N4O2S2 and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID4063194
Molecular FormulaC13H10ClF3N4O2S2
Molecular Weight410.83 g/mol
Exact Mass409.99
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C13H10ClF3N4O2S2/c1-6(22)18-11-20-21-12(25-11)24-5-10(23)19-9-4-7(13(15,16)17)2-3-8(9)14/h2-4H,5H2,1H3,(H,19,23)(H,18,20,22)
InChIKeySXYDZQHNGDAVRQ-UHFFFAOYSA-N
XLogP3.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155525163
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155568683
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2494792
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436973
Cyclopropanecarboxylic acid {5-[(2-chloro-phenylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1470644
1-[5-(4-Chloro-benzylsulfanyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-urea
CID 1939491
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CID 2197726
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
N-(5-((2-((2-chloro-5-(trifluoromethyl)phenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 4093934
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 5207512
N-(5-((2-((2-chloro-5-(trifluoromethyl)phenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cinnamamide
CID 6003659
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-(2-(thiophen-2-yl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 18553402

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 4063194) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SXYDZQHNGDAVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2S2/c1-6(22)18-11-20-21-12(25-11)24-5-10(23)19-9-4-7(13(15,16)17)2-3-8(9)14/h2-4H,5H2,1H3,(H,19,23)(H,18,20,22).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 410.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4063194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).