ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate

C19H20N4O3S — CID 9448118

IUPACethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1cccc(/C=C(\C(=O)OCC)C2=Nn3c(C)nnc3SC2)c1
InChIInChI=1S/C19H20N4O3S/c1-4-9-26-15-8-6-7-14(10-15)11-16(18(24)25-5-2)17-12-27-19-21-20-13(3)23(19)22-17/h4,6-8,10-11H,1,5,9,12H2,2-3H3/b16-11-
InChIKeyXRFHUBUXQXYZNI-WJDWOHSUSA-N
MW384.46 g/mol
LogP3.11
Rot. Bonds7

About ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate

ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 9448118) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID9448118
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1cccc(/C=C(\C(=O)OCC)C2=Nn3c(C)nnc3SC2)c1
InChIInChI=1S/C19H20N4O3S/c1-4-9-26-15-8-6-7-14(10-15)11-16(18(24)25-5-2)17-12-27-19-21-20-13(3)23(19)22-17/h4,6-8,10-11H,1,5,9,12H2,2-3H3/b16-11-
InChIKeyXRFHUBUXQXYZNI-WJDWOHSUSA-N
XLogP3.11
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate (CID 9448118) is ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1cccc(/C=C(\C(=O)OCC)C2=Nn3c(C)nnc3SC2)c1.
What is the InChIKey of ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is XRFHUBUXQXYZNI-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-9-26-15-8-6-7-14(10-15)11-16(18(24)25-5-2)17-12-27-19-21-20-13(3)23(19)22-17/h4,6-8,10-11H,1,5,9,12H2,2-3H3/b16-11-.
What are the key properties of ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate?
ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 384.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-3-(3-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9448118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).