ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate

C11H13N3O2S — CID 71010919

IUPACethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2=C(N)CCC=C2)s1
InChIInChI=1S/C11H13N3O2S/c1-2-16-11(15)10-14-13-9(17-10)7-5-3-4-6-8(7)12/h3,5H,2,4,6,12H2,1H3
InChIKeyCZLMITHZJKZCDZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.73
Rot. Bonds3

About ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 71010919) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID71010919
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Nameethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2=C(N)CCC=C2)s1
InChIInChI=1S/C11H13N3O2S/c1-2-16-11(15)10-14-13-9(17-10)7-5-3-4-6-8(7)12/h3,5H,2,4,6,12H2,1H3
InChIKeyCZLMITHZJKZCDZ-UHFFFAOYSA-N
XLogP1.73
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 5-(3-fluoro-2-pyridinyl)-1,3,4-thiadiazole-2-carboxylate
CID 140916991
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
CID 139893436
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 80605209
ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
CID 80613049
ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 14955933
ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612799
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate (CID 71010919) is ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(C2=C(N)CCC=C2)s1.
What is the InChIKey of ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is CZLMITHZJKZCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-16-11(15)10-14-13-9(17-10)7-5-3-4-6-8(7)12/h3,5H,2,4,6,12H2,1H3.
What are the key properties of ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 71010919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).