ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate

C7H8ClN3O3S — CID 156888790

IUPACethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nnc(Cl)s1
InChIInChI=1S/C7H8ClN3O3S/c1-2-14-5(13)3-4(12)9-7-11-10-6(8)15-7/h2-3H2,1H3,(H,9,11,12)
InChIKeyVNNAPCATUWQVHA-UHFFFAOYSA-N
MW249.68 g/mol
LogP1.08
Rot. Bonds4

About ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate

ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate (PubChem CID 156888790) has the molecular formula C7H8ClN3O3S and a molecular weight of 249.68 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
PubChem CID156888790
Molecular FormulaC7H8ClN3O3S
Molecular Weight249.68 g/mol
Exact Mass249.00
IUPAC Nameethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nnc(Cl)s1
InChIInChI=1S/C7H8ClN3O3S/c1-2-14-5(13)3-4(12)9-7-11-10-6(8)15-7/h2-3H2,1H3,(H,9,11,12)
InChIKeyVNNAPCATUWQVHA-UHFFFAOYSA-N
XLogP1.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
CID 156888714
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
CID 14700276
ethyl 2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]acetate
CID 3112368
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-(5-chloro-1,3,4-thiadiazol-2-yl)-2,2,2-trideuterioacetamide
CID 131708993
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
N-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 71392216
ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
CID 3083283
ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
CID 75387743
ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097351

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate (CID 156888790) is ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1nnc(Cl)s1.
What is the InChIKey of ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
The InChIKey is VNNAPCATUWQVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3S/c1-2-14-5(13)3-4(12)9-7-11-10-6(8)15-7/h2-3H2,1H3,(H,9,11,12).
What are the key properties of ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate has a molecular weight of 249.68 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 156888790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).