ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate

C12H11F2N3O2S — CID 23364578

IUPACethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H11F2N3O2S/c1-2-19-11(18)6-10-16-12(20-17-10)15-7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyKYWWLNIWWJASBH-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate

ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 23364578) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID23364578
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Nameethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H11F2N3O2S/c1-2-19-11(18)6-10-16-12(20-17-10)15-7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyKYWWLNIWWJASBH-UHFFFAOYSA-N
XLogP2.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate (CID 23364578) is ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate is CCOC(=O)Cc1nsc(Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is KYWWLNIWWJASBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-2-19-11(18)6-10-16-12(20-17-10)15-7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate?
ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 299.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3,4-difluoroanilino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 23364578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).