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

C17H14FN3O2S2 — CID 42805643

IUPAC4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C17H14FN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyVODJFDOZEPTOQI-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.23
Rot. Bonds6

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

4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 42805643) has the molecular formula C17H14FN3O2S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID42805643
Molecular FormulaC17H14FN3O2S2
Molecular Weight375.45 g/mol
Exact Mass375.05
IUPAC Name4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C17H14FN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyVODJFDOZEPTOQI-UHFFFAOYSA-N
XLogP4.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 42805643) is 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VODJFDOZEPTOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22).
What are the key properties of 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 375.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 42805643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).