4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C12H10FN3OS2 — CID 2217913

IUPAC4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H10FN3OS2/c1-2-7-18-12-16-15-11(19-12)14-10(17)8-3-5-9(13)6-4-8/h2-6H,1,7H2,(H,14,15,17)
InChIKeyDDZXJYICQDNITG-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.21
Rot. Bonds5

About 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2217913) has the molecular formula C12H10FN3OS2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2217913
Molecular FormulaC12H10FN3OS2
Molecular Weight295.36 g/mol
Exact Mass295.02
IUPAC Name4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H10FN3OS2/c1-2-7-18-12-16-15-11(19-12)14-10(17)8-3-5-9(13)6-4-8/h2-6H,1,7H2,(H,14,15,17)
InChIKeyDDZXJYICQDNITG-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2217913) is 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is DDZXJYICQDNITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS2/c1-2-7-18-12-16-15-11(19-12)14-10(17)8-3-5-9(13)6-4-8/h2-6H,1,7H2,(H,14,15,17).
What are the key properties of 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 295.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2217913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).