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

C19H15FN4O2S2 — CID 9448668

IUPACethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(F)cc1)C1=Nn2c(nnc2-c2cccs2)SC1
InChIInChI=1S/C19H15FN4O2S2/c1-2-26-18(25)14(10-12-5-7-13(20)8-6-12)15-11-28-19-22-21-17(24(19)23-15)16-4-3-9-27-16/h3-10H,2,11H2,1H3/b14-10-
InChIKeyVRVBBFGNWMTQNJ-UVTDQMKNSA-N
MW414.49 g/mol
LogP4.10
Rot. Bonds5

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

ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate (PubChem CID 9448668) has the molecular formula C19H15FN4O2S2 and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
PubChem CID9448668
Molecular FormulaC19H15FN4O2S2
Molecular Weight414.49 g/mol
Exact Mass414.06
IUPAC Nameethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(F)cc1)C1=Nn2c(nnc2-c2cccs2)SC1
InChIInChI=1S/C19H15FN4O2S2/c1-2-26-18(25)14(10-12-5-7-13(20)8-6-12)15-11-28-19-22-21-17(24(19)23-15)16-4-3-9-27-16/h3-10H,2,11H2,1H3/b14-10-
InChIKeyVRVBBFGNWMTQNJ-UVTDQMKNSA-N
XLogP4.10
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-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 (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate (CID 9448668) is ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(F)cc1)C1=Nn2c(nnc2-c2cccs2)SC1.
What is the InChIKey of ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
The InChIKey is VRVBBFGNWMTQNJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H15FN4O2S2/c1-2-26-18(25)14(10-12-5-7-13(20)8-6-12)15-11-28-19-22-21-17(24(19)23-15)16-4-3-9-27-16/h3-10H,2,11H2,1H3/b14-10-.
What are the key properties of ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate has a molecular weight of 414.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate is sourced from PubChem (CID 9448668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).