4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C11H10ClN3OS2 — CID 830909

IUPAC4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H10ClN3OS2/c1-2-17-11-15-14-10(18-11)13-9(16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,16)
InChIKeyZPJGGDDVMURVPS-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.56
Rot. Bonds4

About 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 830909) has the molecular formula C11H10ClN3OS2 and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID830909
Molecular FormulaC11H10ClN3OS2
Molecular Weight299.81 g/mol
Exact Mass299.00
IUPAC Name4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H10ClN3OS2/c1-2-17-11-15-14-10(18-11)13-9(16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,16)
InChIKeyZPJGGDDVMURVPS-UHFFFAOYSA-N
XLogP3.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.56
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'}

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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3154020
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 1327207
2-chloro-N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 2192320
2-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 2363161
4-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 3320545
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3448811

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 830909) is 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCSc1nnc(NC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ZPJGGDDVMURVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS2/c1-2-17-11-15-14-10(18-11)13-9(16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,16).
What are the key properties of 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 299.81 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 830909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).