5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid

C8H9N3O3S — CID 57205921

IUPAC5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
SMILESNC(=O)C(=CCC(=O)O)c1csc(N)n1
InChIInChI=1S/C8H9N3O3S/c9-7(14)4(1-2-6(12)13)5-3-15-8(10)11-5/h1,3H,2H2,(H2,9,14)(H2,10,11)(H,12,13)
InChIKeyIHTMJEUZNDTCBN-UHFFFAOYSA-N
MW227.25 g/mol
LogP0.07
Rot. Bonds4

About 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid

5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid (PubChem CID 57205921) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
PubChem CID57205921
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
SMILESNC(=O)C(=CCC(=O)O)c1csc(N)n1
InChIInChI=1S/C8H9N3O3S/c9-7(14)4(1-2-6(12)13)5-3-15-8(10)11-5/h1,3H,2H2,(H2,9,14)(H2,10,11)(H,12,13)
InChIKeyIHTMJEUZNDTCBN-UHFFFAOYSA-N
XLogP0.07
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,7S)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 129360055
(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;dihydrochloride
CID 174823280
2-[(Z)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 149383039
2-[1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 123144089
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetaldehyde;methanol
CID 145366322
2-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethoxy]acetic acid
CID 79457217
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
3-[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]propanoic acid
CID 62787216
(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
The IUPAC name of 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid (CID 57205921) is 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid.
What is the SMILES notation for 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
The canonical SMILES for 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid is NC(=O)C(=CCC(=O)O)c1csc(N)n1.
What is the InChIKey of 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
The InChIKey is IHTMJEUZNDTCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c9-7(14)4(1-2-6(12)13)5-3-15-8(10)11-5/h1,3H,2H2,(H2,9,14)(H2,10,11)(H,12,13).
What are the key properties of 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid?
5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid has a molecular weight of 227.25 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid is sourced from PubChem (CID 57205921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).