methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate

C5H6N2O2S — CID 10797022

IUPACmethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsnc1C
InChIInChI=1S/C5H6N2O2S/c1-3-4(5(8)9-2)7-10-6-3/h1-2H3
InChIKeyBTDIZSMOSRXWRA-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.63
Rot. Bonds1

About methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate

methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate (PubChem CID 10797022) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
PubChem CID10797022
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Namemethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsnc1C
InChIInChI=1S/C5H6N2O2S/c1-3-4(5(8)9-2)7-10-6-3/h1-2H3
InChIKeyBTDIZSMOSRXWRA-UHFFFAOYSA-N
XLogP0.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 78046
4-Methyl-[1,2,5]thiadiazole-3-carboxylic acid ethyl ester
CID 10583321
Dimethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 11138142
Ethyl 4-formyl-1,2,5-thiadiazole-3-carboxylate
CID 13836645
methyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10307866
2-Amino 5-ethoxycarbonyl-4-methyltriazole
CID 129729093
Ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate
CID 4912931
4-Methyl-1,2,5-thiadiazole-3-carboxylic acid
CID 13451743
Diethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 17753402
Methyl 2-ethyl-5-methyltriazole-4-carboxylate
CID 67023033
4-(Methoxycarbonyl)-1,2,5-thiadiazole-3-carboxylic acid
CID 71756113
Methyl 2,5-dimethyltriazole-4-carboxylate
CID 122471392

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
The IUPAC name of methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate (CID 10797022) is methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
The canonical SMILES for methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate is COC(=O)c1nsnc1C.
What is the InChIKey of methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
The InChIKey is BTDIZSMOSRXWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-3-4(5(8)9-2)7-10-6-3/h1-2H3.
What are the key properties of methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate?
methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate has a molecular weight of 158.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate is sourced from PubChem (CID 10797022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).