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

C6H7N3O4S — CID 21458554

IUPAC2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCOC(=O)Nc1nc(CC(=O)O)ns1
InChIInChI=1S/C6H7N3O4S/c1-13-6(12)8-5-7-3(9-14-5)2-4(10)11/h2H2,1H3,(H,10,11)(H,7,8,9,12)
InChIKeyDDZMEFUSNDEQHF-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.34
Rot. Bonds3

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

2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 21458554) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID21458554
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Name2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCOC(=O)Nc1nc(CC(=O)O)ns1
InChIInChI=1S/C6H7N3O4S/c1-13-6(12)8-5-7-3(9-14-5)2-4(10)11/h2H2,1H3,(H,10,11)(H,7,8,9,12)
InChIKeyDDZMEFUSNDEQHF-UHFFFAOYSA-N
XLogP0.34
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[5-(2,2,2-Trifluoroacetamido)-1,2,4-thiadiazol-3-yl]acetic acid
CID 165662232
Methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 10198517
2-(5-Amino-1,2,4-thiadiazol-3-yl)acetic acid
CID 18689696
(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 20076544
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 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
CID 21138975
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-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid (CID 21458554) is 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid is COC(=O)Nc1nc(CC(=O)O)ns1.
What is the InChIKey of 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is DDZMEFUSNDEQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c1-13-6(12)8-5-7-3(9-14-5)2-4(10)11/h2H2,1H3,(H,10,11)(H,7,8,9,12).
What are the key properties of 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 217.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 21458554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).