N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide

C16H12FN3OS2 — CID 685639

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H12FN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21)
InChIKeyMQBBZKCWIDFMIQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.22
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide (PubChem CID 685639) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
PubChem CID685639
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1
InChIInChI=1S/C16H12FN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21)
InChIKeyMQBBZKCWIDFMIQ-UHFFFAOYSA-N
XLogP4.22
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide (CID 685639) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide?
The InChIKey is MQBBZKCWIDFMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide has a molecular weight of 345.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 685639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).