ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate

C13H12BrN3O3S — CID 1193890

IUPACethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)/c(=N/C(C)=O)s1
InChIInChI=1S/C13H12BrN3O3S/c1-3-20-12(19)11-16-17(13(21-11)15-8(2)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3/b15-13-
InChIKeyOQWMNVOAOOKZHI-SQFISAMPSA-N
MW370.23 g/mol
LogP2.32
Rot. Bonds3

About ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 1193890) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID1193890
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Nameethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2)/c(=N/C(C)=O)s1
InChIInChI=1S/C13H12BrN3O3S/c1-3-20-12(19)11-16-17(13(21-11)15-8(2)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3/b15-13-
InChIKeyOQWMNVOAOOKZHI-SQFISAMPSA-N
XLogP2.32
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate (CID 1193890) is ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2)/c(=N/C(C)=O)s1.
What is the InChIKey of ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is OQWMNVOAOOKZHI-SQFISAMPSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-3-20-12(19)11-16-17(13(21-11)15-8(2)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3/b15-13-.
What are the key properties of ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 370.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 1193890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).