5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane

C11H19BrN4O2S2 — CID 163941509

IUPAC5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)c1nc(C)ns1.Cc1nsc(Br)n1
InChIInChI=1S/C6H8N2O2S.C3H3BrN2S.2CH4/c1-3-10-6(9)5-7-4(2)8-11-5;1-2-5-3(4)7-6-2;;/h3H2,1-2H3;1H3;2*1H4
InChIKeyRRJXMTMYGSDJCL-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.90
Rot. Bonds2

About 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane

5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane (PubChem CID 163941509) has the molecular formula C11H19BrN4O2S2 and a molecular weight of 383.34 g/mol. Its IUPAC name is 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane.

Molecular Properties

Compound Name5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane
PubChem CID163941509
Molecular FormulaC11H19BrN4O2S2
Molecular Weight383.34 g/mol
Exact Mass382.01
IUPAC Name5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)c1nc(C)ns1.Cc1nsc(Br)n1
InChIInChI=1S/C6H8N2O2S.C3H3BrN2S.2CH4/c1-3-10-6(9)5-7-4(2)8-11-5;1-2-5-3(4)7-6-2;;/h3H2,1-2H3;1H3;2*1H4
InChIKeyRRJXMTMYGSDJCL-UHFFFAOYSA-N
XLogP3.90
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
CID 176669132
diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 44522599
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053
ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 3-(5-methyl-2-pyridinyl)-1,2,4-thiadiazole-5-carboxylate
CID 118069625
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 5-bromo-2-iodo-1,3-thiazole-4-carboxylate
CID 91903052
ethyl 4-hydroxy-5-methyl-1,3-thiazole-2-carboxylate
CID 15691762
N-[(2R)-butan-2-yl]-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 97415060
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane?
The IUPAC name of 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane (CID 163941509) is 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane.
What is the SMILES notation for 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane?
The canonical SMILES for 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane is C.C.CCOC(=O)c1nc(C)ns1.Cc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane?
The InChIKey is RRJXMTMYGSDJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S.C3H3BrN2S.2CH4/c1-3-10-6(9)5-7-4(2)8-11-5;1-2-5-3(4)7-6-2;;/h3H2,1-2H3;1H3;2*1H4.
What are the key properties of 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane?
5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane has a molecular weight of 383.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane is sourced from PubChem (CID 163941509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).