[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C20H20N4O5S — CID 24579214

IUPAC[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCOc1ccc(Nc2nc(COC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)cs2)cc1
InChIInChI=1S/C20H20N4O5S/c1-23-10-13(18(26)24(2)20(23)27)4-9-17(25)29-11-15-12-30-19(22-15)21-14-5-7-16(28-3)8-6-14/h4-10,12H,11H2,1-3H3,(H,21,22)/b9-4+
InChIKeyZPIQCFRWEPHNNL-RUDMXATFSA-N
MW428.47 g/mol
LogP2.05
Rot. Bonds7

About [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 24579214) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID24579214
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCOc1ccc(Nc2nc(COC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)cs2)cc1
InChIInChI=1S/C20H20N4O5S/c1-23-10-13(18(26)24(2)20(23)27)4-9-17(25)29-11-15-12-30-19(22-15)21-14-5-7-16(28-3)8-6-14/h4-10,12H,11H2,1-3H3,(H,21,22)/b9-4+
InChIKeyZPIQCFRWEPHNNL-RUDMXATFSA-N
XLogP2.05
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 24579214) is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is COc1ccc(Nc2nc(COC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)cs2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is ZPIQCFRWEPHNNL-RUDMXATFSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-23-10-13(18(26)24(2)20(23)27)4-9-17(25)29-11-15-12-30-19(22-15)21-14-5-7-16(28-3)8-6-14/h4-10,12H,11H2,1-3H3,(H,21,22)/b9-4+.
What are the key properties of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 428.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 24579214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).