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

C12H12BrN3O2S — CID 3032922

IUPACethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(Nc2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3O2S/c1-2-18-11(17)7-10-15-16-12(19-10)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,16)
InChIKeyBERBWTOUNYTLHP-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.15
Rot. Bonds5

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

ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 3032922) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate
PubChem CID3032922
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Nameethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(Nc2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3O2S/c1-2-18-11(17)7-10-15-16-12(19-10)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,16)
InChIKeyBERBWTOUNYTLHP-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate (CID 3032922) is ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(Nc2ccc(Br)cc2)s1.
What is the InChIKey of ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is BERBWTOUNYTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-18-11(17)7-10-15-16-12(19-10)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,16).
What are the key properties of ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 342.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 3032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).