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

C17H12FN3O2S — CID 123918704

IUPAC2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
SMILESO=Cc1ccc(-c2nnc(CNC(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C17H12FN3O2S/c18-14-4-2-1-3-13(14)16(23)19-9-15-20-21-17(24-15)12-7-5-11(10-22)6-8-12/h1-8,10H,9H2,(H,19,23)
InChIKeyYKRLVUZKLRWCDS-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.09
Rot. Bonds5

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

2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide (PubChem CID 123918704) has the molecular formula C17H12FN3O2S and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
PubChem CID123918704
Molecular FormulaC17H12FN3O2S
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC Name2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
SMILESO=Cc1ccc(-c2nnc(CNC(=O)c3ccccc3F)s2)cc1
InChIInChI=1S/C17H12FN3O2S/c18-14-4-2-1-3-13(14)16(23)19-9-15-20-21-17(24-15)12-7-5-11(10-22)6-8-12/h1-8,10H,9H2,(H,19,23)
InChIKeyYKRLVUZKLRWCDS-UHFFFAOYSA-N
XLogP3.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide
CID 123943347
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
2,6-dihydroxy-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 154751637
2-fluoro-N-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]benzamide
CID 110645265
3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 90903249
2-fluoro-N-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]benzamide
CID 110645392
4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
CID 58390902
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methylcarbamic acid
CID 136641585
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874844
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-fluorobenzamide
CID 9204118

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide (CID 123918704) is 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide is O=Cc1ccc(-c2nnc(CNC(=O)c3ccccc3F)s2)cc1.
What is the InChIKey of 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
The InChIKey is YKRLVUZKLRWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S/c18-14-4-2-1-3-13(14)16(23)19-9-15-20-21-17(24-15)12-7-5-11(10-22)6-8-12/h1-8,10H,9H2,(H,19,23).
What are the key properties of 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide?
2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 123918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).