[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C21H23N3O4S — CID 7793067

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cccc(-c2nc(COC(=O)/C=C/c3c(C)nn(C)c3C)cs2)c1OC
InChIInChI=1S/C21H23N3O4S/c1-13-16(14(2)24(3)23-13)9-10-19(25)28-11-15-12-29-21(22-15)17-7-6-8-18(26-4)20(17)27-5/h6-10,12H,11H2,1-5H3/b10-9+
InChIKeyQUPVFVXEXVTDDR-MDZDMXLPSA-N
MW413.50 g/mol
LogP3.93
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7793067) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7793067
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cccc(-c2nc(COC(=O)/C=C/c3c(C)nn(C)c3C)cs2)c1OC
InChIInChI=1S/C21H23N3O4S/c1-13-16(14(2)24(3)23-13)9-10-19(25)28-11-15-12-29-21(22-15)17-7-6-8-18(26-4)20(17)27-5/h6-10,12H,11H2,1-5H3/b10-9+
InChIKeyQUPVFVXEXVTDDR-MDZDMXLPSA-N
XLogP3.93
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850382
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 31983717
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46562392
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661948
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 41388768
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7793067) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is COc1cccc(-c2nc(COC(=O)/C=C/c3c(C)nn(C)c3C)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QUPVFVXEXVTDDR-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-16(14(2)24(3)23-13)9-10-19(25)28-11-15-12-29-21(22-15)17-7-6-8-18(26-4)20(17)27-5/h6-10,12H,11H2,1-5H3/b10-9+.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 413.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7793067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).