4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C16H11ClFN3OS2 — CID 3320545

IUPAC4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3OS2/c17-12-5-3-11(4-6-12)14(22)19-15-20-21-16(24-15)23-9-10-1-7-13(18)8-2-10/h1-8H,9H2,(H,19,20,22)
InChIKeyRRUPAPKNLGSWQG-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.88
Rot. Bonds5

About 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3320545) has the molecular formula C16H11ClFN3OS2 and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3320545
Molecular FormulaC16H11ClFN3OS2
Molecular Weight379.87 g/mol
Exact Mass379.00
IUPAC Name4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3OS2/c17-12-5-3-11(4-6-12)14(22)19-15-20-21-16(24-15)23-9-10-1-7-13(18)8-2-10/h1-8H,9H2,(H,19,20,22)
InChIKeyRRUPAPKNLGSWQG-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
2,4-dichloro-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1103113
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
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 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3320545) is 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RRUPAPKNLGSWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS2/c17-12-5-3-11(4-6-12)14(22)19-15-20-21-16(24-15)23-9-10-1-7-13(18)8-2-10/h1-8H,9H2,(H,19,20,22).
What are the key properties of 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide 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 4-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3320545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).