2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H12FN3O2S2 — CID 2089260

IUPAC2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2ccccc2F)s1
InChIInChI=1S/C13H12FN3O2S2/c1-2-7-20-13-17-16-12(21-13)15-11(18)8-19-10-6-4-3-5-9(10)14/h2-6H,1,7-8H2,(H,15,16,18)
InChIKeyTUPRSCUTHHLRLY-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.97
Rot. Bonds7

About 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2089260) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2089260
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2ccccc2F)s1
InChIInChI=1S/C13H12FN3O2S2/c1-2-7-20-13-17-16-12(21-13)15-11(18)8-19-10-6-4-3-5-9(10)14/h2-6H,1,7-8H2,(H,15,16,18)
InChIKeyTUPRSCUTHHLRLY-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-ethoxyphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 729595
2-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2102404
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 1957156
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 2852882
2-Methoxy-N-(5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 652594
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 811240
2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2948040
2-(4-Fluorophenoxy)-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]acetamide
CID 16017339
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide
CID 921302
2-(4-chlorophenoxy)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 903168
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 2973785
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 3000041

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2089260) is 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)COc2ccccc2F)s1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is TUPRSCUTHHLRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-2-7-20-13-17-16-12(21-13)15-11(18)8-19-10-6-4-3-5-9(10)14/h2-6H,1,7-8H2,(H,15,16,18).
What are the key properties of 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 325.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2089260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).