methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C11H10FN3O2S2 — CID 2083644

IUPACmethyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C11H10FN3O2S2/c1-17-9(16)6-18-11-15-14-10(19-11)13-8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H,13,14)
InChIKeyRSQJQVAXZLUHNN-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.69
Rot. Bonds5

About methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2083644) has the molecular formula C11H10FN3O2S2 and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2083644
Molecular FormulaC11H10FN3O2S2
Molecular Weight299.35 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C11H10FN3O2S2/c1-17-9(16)6-18-11-15-14-10(19-11)13-8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H,13,14)
InChIKeyRSQJQVAXZLUHNN-UHFFFAOYSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-carbamoyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5223377
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2339454
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3964511
N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354023
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354031
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2339466
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3322194
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)acetamide
CID 16532397
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16532400
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3527865
N-(5-chloro-2-methylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16532438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2083644) is methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Nc2ccccc2F)s1.
What is the InChIKey of methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is RSQJQVAXZLUHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S2/c1-17-9(16)6-18-11-15-14-10(19-11)13-8-5-3-2-4-7(8)12/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 299.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2083644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).