2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid

C7H9N3O4S — CID 22726836

IUPAC2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCCOC(=O)Nc1nc(CC(=O)O)ns1
InChIInChI=1S/C7H9N3O4S/c1-2-14-7(13)9-6-8-4(10-15-6)3-5(11)12/h2-3H2,1H3,(H,11,12)(H,8,9,10,13)
InChIKeyLAGDTVXMWKMYSS-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.73
Rot. Bonds4

About 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid

2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 22726836) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID22726836
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCCOC(=O)Nc1nc(CC(=O)O)ns1
InChIInChI=1S/C7H9N3O4S/c1-2-14-7(13)9-6-8-4(10-15-6)3-5(11)12/h2-3H2,1H3,(H,11,12)(H,8,9,10,13)
InChIKeyLAGDTVXMWKMYSS-UHFFFAOYSA-N
XLogP0.73
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 12368414
2-(5-{[(Tert-butoxy)carbonyl]amino}-1,2,4-thiadiazol-3-yl)acetic acid
CID 22124376
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 (5-amino-1,2,4-thiadiazol-3-yl)acetate
CID 13326900
(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 20076544
2-(5-((tert-Butoxycarbonyl)amino)-1,2,4-thiadiazol-3-yl)-2-oxoacetic acid
CID 20076586
Ethyl alpha-(5-t-butoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate
CID 20226075
2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid
CID 20720698
methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 21138976
Ethyl 2-(5-((ethoxycarbonyl)amino)-1,2,4-thiadiazol-3-yl)acetate
CID 21458503
methyl N-[3-(2-oxoethyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 21458519

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid (CID 22726836) is 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid is CCOC(=O)Nc1nc(CC(=O)O)ns1.
What is the InChIKey of 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is LAGDTVXMWKMYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-2-14-7(13)9-6-8-4(10-15-6)3-5(11)12/h2-3H2,1H3,(H,11,12)(H,8,9,10,13).
What are the key properties of 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 231.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 22726836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).