methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate

C13H15N3O2S — CID 91140253

IUPACmethyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate
SMILESCCc1cc(Nc2nsc(C(=O)OC)n2)ccc1C
InChIInChI=1S/C13H15N3O2S/c1-4-9-7-10(6-5-8(9)2)14-13-15-11(19-16-13)12(17)18-3/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyCKXSSMVSOQQYFG-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate

methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 91140253) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate
PubChem CID91140253
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate
SMILESCCc1cc(Nc2nsc(C(=O)OC)n2)ccc1C
InChIInChI=1S/C13H15N3O2S/c1-4-9-7-10(6-5-8(9)2)14-13-15-11(19-16-13)12(17)18-3/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyCKXSSMVSOQQYFG-UHFFFAOYSA-N
XLogP2.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-ethyl-4-methylphenyl)pyrimidine-2,4-diamine
CID 114250637
5-(3-ethyl-4-methylanilino)pyridine-2-carboxylic acid
CID 114250389
methyl 2-(3,4-dimethylanilino)-6-methylpyrimidine-4-carboxylate
CID 71689122
4-N-(3-ethyl-4-methylphenyl)pyridine-3,4-diamine
CID 114250635
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
N-but-1-en-2-yl-3-ethyl-4-methylaniline
CID 155049153
2-[(3-ethyl-4-methylphenyl)carbamoylamino]oxyacetic acid
CID 114250438
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
2-(3-ethyl-4-methylanilino)-N-propan-2-ylacetamide
CID 114250238
methyl 2-(5-hydrazinyl-2-methylphenyl)acetate
CID 130777805
ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate
CID 174489557
2-(3,4-dimethylanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109314974

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate (CID 91140253) is methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate is CCc1cc(Nc2nsc(C(=O)OC)n2)ccc1C.
What is the InChIKey of methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is CKXSSMVSOQQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-4-9-7-10(6-5-8(9)2)14-13-15-11(19-16-13)12(17)18-3/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate?
methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethyl-4-methylanilino)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 91140253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).