methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate

C16H18N4O4S — CID 130291848

IUPACmethyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/C)c1nnsc1C
InChIInChI=1S/C16H18N4O4S/c1-10(14-11(2)25-20-17-14)18-24-9-12-7-5-6-8-13(12)15(19-23-4)16(21)22-3/h5-8H,9H2,1-4H3/b18-10-,19-15+
InChIKeyHWPAVUQUMPBEBT-MJOUMNEMSA-N
MW362.41 g/mol
LogP2.31
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 130291848) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID130291848
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/C)c1nnsc1C
InChIInChI=1S/C16H18N4O4S/c1-10(14-11(2)25-20-17-14)18-24-9-12-7-5-6-8-13(12)15(19-23-4)16(21)22-3/h5-8H,9H2,1-4H3/b18-10-,19-15+
InChIKeyHWPAVUQUMPBEBT-MJOUMNEMSA-N
XLogP2.31
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
CID 54198306
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl 2-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85335184
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate (CID 130291848) is methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/C)c1nnsc1C.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is HWPAVUQUMPBEBT-MJOUMNEMSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10(14-11(2)25-20-17-14)18-24-9-12-7-5-6-8-13(12)15(19-23-4)16(21)22-3/h5-8H,9H2,1-4H3/b18-10-,19-15+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 362.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 130291848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).