2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid

C10H13N3O4S — CID 54132484

IUPAC2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
SMILESCCCCON=C(C(=O)O)c1csc(NC=O)n1
InChIInChI=1S/C10H13N3O4S/c1-2-3-4-17-13-8(9(15)16)7-5-18-10(12-7)11-6-14/h5-6H,2-4H2,1H3,(H,15,16)(H,11,12,14)
InChIKeyNVIASKNPYJLAOX-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.32
Rot. Bonds8

About 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid

2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid (PubChem CID 54132484) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
PubChem CID54132484
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
SMILESCCCCON=C(C(=O)O)c1csc(NC=O)n1
InChIInChI=1S/C10H13N3O4S/c1-2-3-4-17-13-8(9(15)16)7-5-18-10(12-7)11-6-14/h5-6H,2-4H2,1H3,(H,15,16)(H,11,12,14)
InChIKeyNVIASKNPYJLAOX-UHFFFAOYSA-N
XLogP1.32
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetic acid
CID 12766142
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid
CID 54528151
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
CID 14326067
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173389501
(2E)-2-propoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 22816925
(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]acetic acid
CID 88615804
ethyl (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 11118700
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetamide
CID 88730387
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843

Frequently Asked Questions

What is the IUPAC name of 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid (CID 54132484) is 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid is CCCCON=C(C(=O)O)c1csc(NC=O)n1.
What is the InChIKey of 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
The InChIKey is NVIASKNPYJLAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-2-3-4-17-13-8(9(15)16)7-5-18-10(12-7)11-6-14/h5-6H,2-4H2,1H3,(H,15,16)(H,11,12,14).
What are the key properties of 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid has a molecular weight of 271.30 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 54132484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).