ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate

C12H15N3O3S2 — CID 10519267

IUPACethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1c(SC)sc2c(/C=N/OC)c(C)nn12
InChIInChI=1S/C12H15N3O3S2/c1-5-18-11(16)9-12(19-4)20-10-8(6-13-17-3)7(2)14-15(9)10/h6H,5H2,1-4H3/b13-6+
InChIKeyGMNKVWLHTMFLLU-AWNIVKPZSA-N
MW313.40 g/mol
LogP2.58
Rot. Bonds5

About ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate

ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate (PubChem CID 10519267) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate
PubChem CID10519267
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Nameethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1c(SC)sc2c(/C=N/OC)c(C)nn12
InChIInChI=1S/C12H15N3O3S2/c1-5-18-11(16)9-12(19-4)20-10-8(6-13-17-3)7(2)14-15(9)10/h6H,5H2,1-4H3/b13-6+
InChIKeyGMNKVWLHTMFLLU-AWNIVKPZSA-N
XLogP2.58
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765
diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 139194860
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499436
diethyl 1-ethyl-4,5,6,7-tetrafluoroindole-2,3-dicarboxylate
CID 134836623
ethyl 6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carboxylate
CID 13426068
ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate
CID 54145058

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate (CID 10519267) is ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)c1c(SC)sc2c(/C=N/OC)c(C)nn12.
What is the InChIKey of ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is GMNKVWLHTMFLLU-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-5-18-11(16)9-12(19-4)20-10-8(6-13-17-3)7(2)14-15(9)10/h6H,5H2,1-4H3/b13-6+.
What are the key properties of ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate?
ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 10519267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).