(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid

C12H17N3O4S — CID 86742865

IUPAC(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
SMILESCO[C@@H]1CCCC[C@H]1O/N=C(/C(=O)O)c1csc(N)n1
InChIInChI=1S/C12H17N3O4S/c1-18-8-4-2-3-5-9(8)19-15-10(11(16)17)7-6-20-12(13)14-7/h6,8-9H,2-5H2,1H3,(H2,13,14)(H,16,17)/b15-10+/t8-,9-/m1/s1
InChIKeyUNRXYZHZXYUHAD-NVQFYFQMSA-N
MW299.35 g/mol
LogP1.49
Rot. Bonds5

About (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid

(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid (PubChem CID 86742865) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
PubChem CID86742865
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
SMILESCO[C@@H]1CCCC[C@H]1O/N=C(/C(=O)O)c1csc(N)n1
InChIInChI=1S/C12H17N3O4S/c1-18-8-4-2-3-5-9(8)19-15-10(11(16)17)7-6-20-12(13)14-7/h6,8-9H,2-5H2,1H3,(H2,13,14)(H,16,17)/b15-10+/t8-,9-/m1/s1
InChIKeyUNRXYZHZXYUHAD-NVQFYFQMSA-N
XLogP1.49
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid?
The IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid (CID 86742865) is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid.
What is the SMILES notation for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid?
The canonical SMILES for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid is CO[C@@H]1CCCC[C@H]1O/N=C(/C(=O)O)c1csc(N)n1.
What is the InChIKey of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid?
The InChIKey is UNRXYZHZXYUHAD-NVQFYFQMSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-18-8-4-2-3-5-9(8)19-15-10(11(16)17)7-6-20-12(13)14-7/h6,8-9H,2-5H2,1H3,(H2,13,14)(H,16,17)/b15-10+/t8-,9-/m1/s1.
What are the key properties of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid?
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid is sourced from PubChem (CID 86742865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).