1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde

C14H17N3O4S2 — CID 172949720

IUPAC1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(=O)c1ncc(/C=N/O)s1.COC(C)(C)c1ncc(C=O)s1
InChIInChI=1S/C8H11NO2S.C6H6N2O2S/c1-8(2,11-3)7-9-4-6(5-10)12-7;1-4(9)6-7-2-5(11-6)3-8-10/h4-5H,1-3H3;2-3,10H,1H3/b;8-3+
InChIKeyGKYIHMWLYXMUED-PWLQPTCQSA-N
MW355.44 g/mol
LogP2.99
Rot. Bonds5

About 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde

1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 172949720) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID172949720
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(=O)c1ncc(/C=N/O)s1.COC(C)(C)c1ncc(C=O)s1
InChIInChI=1S/C8H11NO2S.C6H6N2O2S/c1-8(2,11-3)7-9-4-6(5-10)12-7;1-4(9)6-7-2-5(11-6)3-8-10/h4-5H,1-3H3;2-3,10H,1H3/b;8-3+
InChIKeyGKYIHMWLYXMUED-PWLQPTCQSA-N
XLogP2.99
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde (CID 172949720) is 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde is CC(=O)c1ncc(/C=N/O)s1.COC(C)(C)c1ncc(C=O)s1.
What is the InChIKey of 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is GKYIHMWLYXMUED-PWLQPTCQSA-N. The full InChI is InChI=1S/C8H11NO2S.C6H6N2O2S/c1-8(2,11-3)7-9-4-6(5-10)12-7;1-4(9)6-7-2-5(11-6)3-8-10/h4-5H,1-3H3;2-3,10H,1H3/b;8-3+.
What are the key properties of 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 355.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 172949720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).