ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate

C22H19FN4O3S — CID 51109701

IUPACethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1F)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1
InChIInChI=1S/C22H19FN4O3S/c1-3-30-21(28)17(12-15-6-4-5-7-18(15)23)19-13-31-22-25-24-20(27(22)26-19)14-8-10-16(29-2)11-9-14/h4-12H,3,13H2,1-2H3/b17-12+
InChIKeyJHABHOOGZOUVLS-SFQUDFHCSA-N
MW438.48 g/mol
LogP4.05
Rot. Bonds6

About ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate

ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate (PubChem CID 51109701) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate
PubChem CID51109701
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Nameethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1F)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1
InChIInChI=1S/C22H19FN4O3S/c1-3-30-21(28)17(12-15-6-4-5-7-18(15)23)19-13-31-22-25-24-20(27(22)26-19)14-8-10-16(29-2)11-9-14/h4-12H,3,13H2,1-2H3/b17-12+
InChIKeyJHABHOOGZOUVLS-SFQUDFHCSA-N
XLogP4.05
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate (CID 51109701) is ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1F)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1.
What is the InChIKey of ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate?
The InChIKey is JHABHOOGZOUVLS-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-3-30-21(28)17(12-15-6-4-5-7-18(15)23)19-13-31-22-25-24-20(27(22)26-19)14-8-10-16(29-2)11-9-14/h4-12H,3,13H2,1-2H3/b17-12+.
What are the key properties of ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate?
ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate has a molecular weight of 438.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]prop-2-enoate is sourced from PubChem (CID 51109701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).