methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate

C7H8ClN3O3S — CID 80617827

IUPACmethyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C7H8ClN3O3S/c1-3(6(13)14-2)9-4(12)5-10-11-7(8)15-5/h3H,1-2H3,(H,9,12)
InChIKeyCSURFJKLPLRDMN-UHFFFAOYSA-N
MW249.68 g/mol
LogP0.48
Rot. Bonds3

About methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate

methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate (PubChem CID 80617827) has the molecular formula C7H8ClN3O3S and a molecular weight of 249.68 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate
PubChem CID80617827
Molecular FormulaC7H8ClN3O3S
Molecular Weight249.68 g/mol
Exact Mass249.00
IUPAC Namemethyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C7H8ClN3O3S/c1-3(6(13)14-2)9-4(12)5-10-11-7(8)15-5/h3H,1-2H3,(H,9,12)
InChIKeyCSURFJKLPLRDMN-UHFFFAOYSA-N
XLogP0.48
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate (CID 80617827) is methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate is COC(=O)C(C)NC(=O)c1nnc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate?
The InChIKey is CSURFJKLPLRDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3S/c1-3(6(13)14-2)9-4(12)5-10-11-7(8)15-5/h3H,1-2H3,(H,9,12).
What are the key properties of methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate?
methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate has a molecular weight of 249.68 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 80617827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).