N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

C16H11ClFN3OS2 — CID 40833444

IUPACN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11ClFN3OS2/c17-12-3-1-2-10(8-12)9-23-16-21-20-15(24-16)19-14(22)11-4-6-13(18)7-5-11/h1-8H,9H2,(H,19,20,22)
InChIKeyGPICYOXDOHPDFD-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.88
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 40833444) has the molecular formula C16H11ClFN3OS2 and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID40833444
Molecular FormulaC16H11ClFN3OS2
Molecular Weight379.87 g/mol
Exact Mass379.00
IUPAC NameN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11ClFN3OS2/c17-12-3-1-2-10(8-12)9-23-16-21-20-15(24-16)19-14(22)11-4-6-13(18)7-5-11/h1-8H,9H2,(H,19,20,22)
InChIKeyGPICYOXDOHPDFD-UHFFFAOYSA-N
XLogP4.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.88
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-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
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
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 3643794
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 4390766
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 40833444) is N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(F)cc1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is GPICYOXDOHPDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS2/c17-12-3-1-2-10(8-12)9-23-16-21-20-15(24-16)19-14(22)11-4-6-13(18)7-5-11/h1-8H,9H2,(H,19,20,22).
What are the key properties of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 379.87 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 40833444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).