2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid

C10H8F3N3O7S — CID 86745427

IUPAC2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(ON=C(C(=O)O)c1csc(N)n1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H7N3O5S.C2HF3O2/c1-3(6(12)13)16-11-5(7(14)15)4-2-17-8(9)10-4;3-2(4,5)1(6)7/h2H,1H2,(H2,9,10)(H,12,13)(H,14,15);(H,6,7)
InChIKeyAEPGCGYQQVAGTK-UHFFFAOYSA-N
MW371.25 g/mol
LogP0.76
Rot. Bonds5

About 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid

2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86745427) has the molecular formula C10H8F3N3O7S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID86745427
Molecular FormulaC10H8F3N3O7S
Molecular Weight371.25 g/mol
Exact Mass371.00
IUPAC Name2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(ON=C(C(=O)O)c1csc(N)n1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H7N3O5S.C2HF3O2/c1-3(6(12)13)16-11-5(7(14)15)4-2-17-8(9)10-4;3-2(4,5)1(6)7/h2H,1H2,(H2,9,10)(H,12,13)(H,14,15);(H,6,7)
InChIKeyAEPGCGYQQVAGTK-UHFFFAOYSA-N
XLogP0.76
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
CID 139714456
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid
CID 88719714
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
CID 56631169
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 86745427) is 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid is C=C(ON=C(C(=O)O)c1csc(N)n1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AEPGCGYQQVAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O5S.C2HF3O2/c1-3(6(12)13)16-11-5(7(14)15)4-2-17-8(9)10-4;3-2(4,5)1(6)7/h2H,1H2,(H2,9,10)(H,12,13)(H,14,15);(H,6,7).
What are the key properties of 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid?
2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 371.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86745427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).