[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C22H20N2O6S — CID 4256933

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)C=Cc3ccc(O)c(OC)c3)n2)cc1
InChIInChI=1S/C22H20N2O6S/c1-28-16-7-5-15(6-8-16)17-13-31-22(23-17)24-20(26)12-30-21(27)10-4-14-3-9-18(25)19(11-14)29-2/h3-11,13,25H,12H2,1-2H3,(H,23,24,26)
InChIKeyZQJQTTRLXLZJSY-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.73
Rot. Bonds8

About [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 4256933) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID4256933
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)C=Cc3ccc(O)c(OC)c3)n2)cc1
InChIInChI=1S/C22H20N2O6S/c1-28-16-7-5-15(6-8-16)17-13-31-22(23-17)24-20(26)12-30-21(27)10-4-14-3-9-18(25)19(11-14)29-2/h3-11,13,25H,12H2,1-2H3,(H,23,24,26)
InChIKeyZQJQTTRLXLZJSY-UHFFFAOYSA-N
XLogP3.73
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 4256933) is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1ccc(-c2csc(NC(=O)COC(=O)C=Cc3ccc(O)c(OC)c3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZQJQTTRLXLZJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-28-16-7-5-15(6-8-16)17-13-31-22(23-17)24-20(26)12-30-21(27)10-4-14-3-9-18(25)19(11-14)29-2/h3-11,13,25H,12H2,1-2H3,(H,23,24,26).
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 440.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4256933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).