2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid

C14H19N3O6S — CID 54528151

IUPAC2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid
SMILESCCC(ON=C(C(=O)O)c1csc(NC=O)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O6S/c1-5-9(12(21)22-14(2,3)4)23-17-10(11(19)20)8-6-24-13(16-8)15-7-18/h6-7,9H,5H2,1-4H3,(H,19,20)(H,15,16,18)
InChIKeyYUOUIIXEQDZPPC-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.64
Rot. Bonds8

About 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid

2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid (PubChem CID 54528151) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid.

Molecular Properties

Compound Name2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid
PubChem CID54528151
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid
SMILESCCC(ON=C(C(=O)O)c1csc(NC=O)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O6S/c1-5-9(12(21)22-14(2,3)4)23-17-10(11(19)20)8-6-24-13(16-8)15-7-18/h6-7,9H,5H2,1-4H3,(H,19,20)(H,15,16,18)
InChIKeyYUOUIIXEQDZPPC-UHFFFAOYSA-N
XLogP1.64
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]acetic acid
CID 88615804
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetic acid
CID 12766142
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetamide
CID 88730387
ethyl (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 11118700
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
CID 14326067
(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 131977206
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891

Frequently Asked Questions

What is the IUPAC name of 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid?
The IUPAC name of 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid (CID 54528151) is 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid.
What is the SMILES notation for 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid?
The canonical SMILES for 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid is CCC(ON=C(C(=O)O)c1csc(NC=O)n1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid?
The InChIKey is YUOUIIXEQDZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-5-9(12(21)22-14(2,3)4)23-17-10(11(19)20)8-6-24-13(16-8)15-7-18/h6-7,9H,5H2,1-4H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid?
2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid has a molecular weight of 357.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid is sourced from PubChem (CID 54528151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).