N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide

C14H14N2O3S — CID 11543841

IUPACN-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide
SMILESCCOC(=O)c1csc(/C=[N+](\[O-])Cc2ccccc2)n1
InChIInChI=1S/C14H14N2O3S/c1-2-19-14(17)12-10-20-13(15-12)9-16(18)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3/b16-9-
InChIKeyGFQFADUQWCVTAU-SXGWCWSVSA-N
MW290.34 g/mol
LogP2.45
Rot. Bonds5

About N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide

N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide (PubChem CID 11543841) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide
PubChem CID11543841
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide
SMILESCCOC(=O)c1csc(/C=[N+](\[O-])Cc2ccccc2)n1
InChIInChI=1S/C14H14N2O3S/c1-2-19-14(17)12-10-20-13(15-12)9-16(18)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3/b16-9-
InChIKeyGFQFADUQWCVTAU-SXGWCWSVSA-N
XLogP2.45
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
CID 44783243
ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 67071923
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
CID 162787788
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
benzyl 2-iodo-1,3-thiazole-4-carboxylate
CID 167095055
ethyl 2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 136542662
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide?
The IUPAC name of N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide (CID 11543841) is N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide.
What is the SMILES notation for N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide?
The canonical SMILES for N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide is CCOC(=O)c1csc(/C=[N+](\[O-])Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide?
The InChIKey is GFQFADUQWCVTAU-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-19-14(17)12-10-20-13(15-12)9-16(18)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3/b16-9-.
What are the key properties of N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide?
N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide has a molecular weight of 290.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide is sourced from PubChem (CID 11543841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).