methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate

C9H13N3O3S — CID 67878623

IUPACmethyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCOC(=O)Cc1nsc(NC(=O)C(C)C)n1
InChIInChI=1S/C9H13N3O3S/c1-5(2)8(14)11-9-10-6(12-16-9)4-7(13)15-3/h5H,4H2,1-3H3,(H,10,11,12,14)
InChIKeyZRJDPXYKLMGZRU-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate

methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 67878623) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID67878623
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Namemethyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCOC(=O)Cc1nsc(NC(=O)C(C)C)n1
InChIInChI=1S/C9H13N3O3S/c1-5(2)8(14)11-9-10-6(12-16-9)4-7(13)15-3/h5H,4H2,1-3H3,(H,10,11,12,14)
InChIKeyZRJDPXYKLMGZRU-UHFFFAOYSA-N
XLogP0.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,4-Thiadiazole-3-acetic acid, 5-[(ethoxycarbonyl)amino]-, methyl ester
CID 22726932
Methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 10198517
Ethyl alpha-(5-t-butoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate
CID 20226075
Ethyl 2-(5-((ethoxycarbonyl)amino)-1,2,4-thiadiazol-3-yl)acetate
CID 21458503
Methyl 2-[5-(2,2-dimethylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 21458527
Ethyl 2-[5-(2-methylpropoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 21458538
N-[3-(2-Oxoethyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 21458541
2-(5-Acetamido-1,2,4-thiadiazol-3-yl)acetic acid
CID 21458548
2-[5-(Methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 21458554
Ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 21458556
Methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)acetate
CID 22027929
Methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 57228527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate (CID 67878623) is methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate is COC(=O)Cc1nsc(NC(=O)C(C)C)n1.
What is the InChIKey of methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is ZRJDPXYKLMGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(2)8(14)11-9-10-6(12-16-9)4-7(13)15-3/h5H,4H2,1-3H3,(H,10,11,12,14).
What are the key properties of methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate?
methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 243.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 67878623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).