(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid

C7H7N3O4S — CID 138517478

IUPAC(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid
SMILESNc1nc(/C(=C/CC(=O)O)C(=O)O)ns1
InChIInChI=1S/C7H7N3O4S/c8-7-9-5(10-15-7)3(6(13)14)1-2-4(11)12/h1H,2H2,(H,11,12)(H,13,14)(H2,8,9,10)/b3-1-
InChIKeyPZSHKAMZSXYFMJ-IWQZZHSRSA-N
MW229.22 g/mol
LogP0.06
Rot. Bonds4

About (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid

(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid (PubChem CID 138517478) has the molecular formula C7H7N3O4S and a molecular weight of 229.22 g/mol. Its IUPAC name is (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid
PubChem CID138517478
Molecular FormulaC7H7N3O4S
Molecular Weight229.22 g/mol
Exact Mass229.02
IUPAC Name(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid
SMILESNc1nc(/C(=C/CC(=O)O)C(=O)O)ns1
InChIInChI=1S/C7H7N3O4S/c8-7-9-5(10-15-7)3(6(13)14)1-2-4(11)12/h1H,2H2,(H,11,12)(H,13,14)(H2,8,9,10)/b3-1-
InChIKeyPZSHKAMZSXYFMJ-IWQZZHSRSA-N
XLogP0.06
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 54419439
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
CID 57205921
3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
CID 173411363
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
CID 54294179
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid
CID 54451404
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
CID 139612213
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetic acid
CID 54111164
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid
CID 88765407
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 18640128

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid?
The IUPAC name of (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid (CID 138517478) is (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid.
What is the SMILES notation for (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid?
The canonical SMILES for (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid is Nc1nc(/C(=C/CC(=O)O)C(=O)O)ns1.
What is the InChIKey of (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid?
The InChIKey is PZSHKAMZSXYFMJ-IWQZZHSRSA-N. The full InChI is InChI=1S/C7H7N3O4S/c8-7-9-5(10-15-7)3(6(13)14)1-2-4(11)12/h1H,2H2,(H,11,12)(H,13,14)(H2,8,9,10)/b3-1-.
What are the key properties of (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid?
(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid has a molecular weight of 229.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)pent-2-enedioic acid is sourced from PubChem (CID 138517478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).