[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C23H22N2O7S — CID 30434474

IUPAC[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)n2)c1
InChIInChI=1S/C23H22N2O7S/c1-29-15-6-8-19(30-2)16(11-15)17-13-33-23(24-17)25-21(27)12-32-22(28)9-5-14-4-7-18(26)20(10-14)31-3/h4-11,13,26H,12H2,1-3H3,(H,24,25,27)/b9-5+
InChIKeyJUHUBCJYNXBIEX-WEVVVXLNSA-N
MW470.50 g/mol
LogP3.74
Rot. Bonds9

About [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 30434474) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID30434474
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)n2)c1
InChIInChI=1S/C23H22N2O7S/c1-29-15-6-8-19(30-2)16(11-15)17-13-33-23(24-17)25-21(27)12-32-22(28)9-5-14-4-7-18(26)20(10-14)31-3/h4-11,13,26H,12H2,1-3H3,(H,24,25,27)/b9-5+
InChIKeyJUHUBCJYNXBIEX-WEVVVXLNSA-N
XLogP3.74
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4256933
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223591
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2371445
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950691
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 16525442
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789796
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548314
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741
(E)-3-(4-cyanophenyl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8873194
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 4815640

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 30434474) is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)n2)c1.
What is the InChIKey of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JUHUBCJYNXBIEX-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-29-15-6-8-19(30-2)16(11-15)17-13-33-23(24-17)25-21(27)12-32-22(28)9-5-14-4-7-18(26)20(10-14)31-3/h4-11,13,26H,12H2,1-3H3,(H,24,25,27)/b9-5+.
What are the key properties of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 470.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 30434474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).