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

C22H21NO4S — CID 7850382

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCOc1cccc(-c2nc(COC(=O)/C=C/c3ccccc3C)cs2)c1OC
InChIInChI=1S/C22H21NO4S/c1-15-7-4-5-8-16(15)11-12-20(24)27-13-17-14-28-22(23-17)18-9-6-10-19(25-2)21(18)26-3/h4-12,14H,13H2,1-3H3/b12-11+
InChIKeyUZNKZVGPJPHTFZ-VAWYXSNFSA-N
MW395.48 g/mol
LogP4.89
Rot. Bonds7

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

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7850382) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7850382
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCOc1cccc(-c2nc(COC(=O)/C=C/c3ccccc3C)cs2)c1OC
InChIInChI=1S/C22H21NO4S/c1-15-7-4-5-8-16(15)11-12-20(24)27-13-17-14-28-22(23-17)18-9-6-10-19(25-2)21(18)26-3/h4-12,14H,13H2,1-3H3/b12-11+
InChIKeyUZNKZVGPJPHTFZ-VAWYXSNFSA-N
XLogP4.89
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 31983717
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793067
[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
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 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 8611711
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
[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 2-[(2-phenylacetyl)amino]acetate
CID 31273909
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2H-chromene-3-carboxylate
CID 8747046

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate (CID 7850382) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate is COc1cccc(-c2nc(COC(=O)/C=C/c3ccccc3C)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is UZNKZVGPJPHTFZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-7-4-5-8-16(15)11-12-20(24)27-13-17-14-28-22(23-17)18-9-6-10-19(25-2)21(18)26-3/h4-12,14H,13H2,1-3H3/b12-11+.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 395.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7850382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).