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

C12H12ClN3OS2 — CID 844077

IUPAC2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17)
InChIKeyBTLFHVQSNXIZFQ-UHFFFAOYSA-N
MW313.84 g/mol
LogP3.48
Rot. Bonds5

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

2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 844077) has the molecular formula C12H12ClN3OS2 and a molecular weight of 313.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID844077
Molecular FormulaC12H12ClN3OS2
Molecular Weight313.84 g/mol
Exact Mass313.01
IUPAC Name2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H12ClN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17)
InChIKeyBTLFHVQSNXIZFQ-UHFFFAOYSA-N
XLogP3.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 71765040
2-(4-chlorophenyl)-N-(2-ethyl-2H-tetrazol-5-yl)acetamide
CID 965762
Methyl 2-((5-(3-phenylpropanamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 8438755
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropanecarboxamide
CID 2862715
4-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 3320545
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 4390766
N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 7946867
N-(5-(3-chlorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 44454498
2-(4-chlorophenyl)-N-(2-propyl-2H-tetrazol-5-yl)acetamide
CID 718901
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 1871088
N-{5-[(2-oxopropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-phenylpropanamide
CID 892951

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 844077) is 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BTLFHVQSNXIZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS2/c1-2-18-12-16-15-11(19-12)14-10(17)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,17).
What are the key properties of 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 313.84 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 844077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).