methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate

C13H12FNO2S — CID 11807575

IUPACmethyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
SMILESCOC(=O)C1N=C(c2ccc(F)cc2)SC12CC2
InChIInChI=1S/C13H12FNO2S/c1-17-12(16)10-13(6-7-13)18-11(15-10)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyBCAWXJOQIYTULS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.39
Rot. Bonds2

About methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate

methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate (PubChem CID 11807575) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
PubChem CID11807575
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Namemethyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
SMILESCOC(=O)C1N=C(c2ccc(F)cc2)SC12CC2
InChIInChI=1S/C13H12FNO2S/c1-17-12(16)10-13(6-7-13)18-11(15-10)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyBCAWXJOQIYTULS-UHFFFAOYSA-N
XLogP2.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-thiophen-2-yl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
CID 11086287
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612
methyl 2-(4-fluorophenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 69463017
methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 73115471
methyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 22184737
2-(4-fluorophenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 69464501
methyl (2R,3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539190
(4R)-2-(4-fluorophenyl)-N-methoxy-N-methyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 25258129
methyl 6-(4-fluorophenyl)-2,3-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123406482
methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139078700
methyl (2R,3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539188
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate (CID 11807575) is methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate is COC(=O)C1N=C(c2ccc(F)cc2)SC12CC2.
What is the InChIKey of methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
The InChIKey is BCAWXJOQIYTULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-17-12(16)10-13(6-7-13)18-11(15-10)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate?
methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate is sourced from PubChem (CID 11807575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).