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

C9H13N3O4S — CID 22124376

IUPAC2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(CC(=O)O)ns1
InChIInChI=1S/C9H13N3O4S/c1-9(2,3)16-8(15)11-7-10-5(12-17-7)4-6(13)14/h4H2,1-3H3,(H,13,14)(H,10,11,12,15)
InChIKeyJEGJZCSVSXTSQO-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.51
Rot. Bonds3

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

2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 22124376) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID22124376
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(CC(=O)O)ns1
InChIInChI=1S/C9H13N3O4S/c1-9(2,3)16-8(15)11-7-10-5(12-17-7)4-6(13)14/h4H2,1-3H3,(H,13,14)(H,10,11,12,15)
InChIKeyJEGJZCSVSXTSQO-UHFFFAOYSA-N
XLogP1.51
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.51
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
1,2,4-Thiadiazole-3-acetic acid, 5-[(ethoxycarbonyl)amino]-, methyl ester
CID 22726932
(2Z)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 90003776
Methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 10198517
(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid
CID 14253072
(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
Methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxoacetate
CID 20135678
Ethyl alpha-(5-t-butoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate
CID 20226075
Ethyl 3-hydroxy-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]butanoate
CID 20226077
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid (CID 22124376) is 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid is CC(C)(C)OC(=O)Nc1nc(CC(=O)O)ns1.
What is the InChIKey of 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is JEGJZCSVSXTSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-9(2,3)16-8(15)11-7-10-5(12-17-7)4-6(13)14/h4H2,1-3H3,(H,13,14)(H,10,11,12,15).
What are the key properties of 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 259.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 22124376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).