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

C21H20N4O3S2 — CID 6212990

IUPACethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(C)s1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1
InChIInChI=1S/C21H20N4O3S2/c1-4-28-20(26)17(11-16-10-5-13(2)30-16)18-12-29-21-23-22-19(25(21)24-18)14-6-8-15(27-3)9-7-14/h5-11H,4,12H2,1-3H3/b17-11-
InChIKeyIWLNSZCGMFKSOQ-BOPFTXTBSA-N
MW440.55 g/mol
LogP4.28
Rot. Bonds6

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

ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 6212990) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID6212990
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Nameethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(C)s1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1
InChIInChI=1S/C21H20N4O3S2/c1-4-28-20(26)17(11-16-10-5-13(2)30-16)18-12-29-21-23-22-19(25(21)24-18)14-6-8-15(27-3)9-7-14/h5-11H,4,12H2,1-3H3/b17-11-
InChIKeyIWLNSZCGMFKSOQ-BOPFTXTBSA-N
XLogP4.28
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 6212990) is ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(C)s1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1.
What is the InChIKey of ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is IWLNSZCGMFKSOQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-4-28-20(26)17(11-16-10-5-13(2)30-16)18-12-29-21-23-22-19(25(21)24-18)14-6-8-15(27-3)9-7-14/h5-11H,4,12H2,1-3H3/b17-11-.
What are the key properties of ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 440.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 6212990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).