ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate

C18H20N4O4S — CID 9448113

IUPACethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cc(OC)cc(OC)c1)C1=Nn2c(C)nnc2SC1
InChIInChI=1S/C18H20N4O4S/c1-5-26-17(23)15(8-12-6-13(24-3)9-14(7-12)25-4)16-10-27-18-20-19-11(2)22(18)21-16/h6-9H,5,10H2,1-4H3/b15-8-
InChIKeyNJYVOSNSGUOCHG-NVNXTCNLSA-N
MW388.45 g/mol
LogP2.56
Rot. Bonds6

About ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate

ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate (PubChem CID 9448113) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
PubChem CID9448113
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Nameethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cc(OC)cc(OC)c1)C1=Nn2c(C)nnc2SC1
InChIInChI=1S/C18H20N4O4S/c1-5-26-17(23)15(8-12-6-13(24-3)9-14(7-12)25-4)16-10-27-18-20-19-11(2)22(18)21-16/h6-9H,5,10H2,1-4H3/b15-8-
InChIKeyNJYVOSNSGUOCHG-NVNXTCNLSA-N
XLogP2.56
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate (CID 9448113) is ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-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-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate is CCOC(=O)/C(=C\c1cc(OC)cc(OC)c1)C1=Nn2c(C)nnc2SC1.
What is the InChIKey of ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
The InChIKey is NJYVOSNSGUOCHG-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-5-26-17(23)15(8-12-6-13(24-3)9-14(7-12)25-4)16-10-27-18-20-19-11(2)22(18)21-16/h6-9H,5,10H2,1-4H3/b15-8-.
What are the key properties of ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?
ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate has a molecular weight of 388.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3,5-dimethoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate is sourced from PubChem (CID 9448113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).