(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C21H19NO5S — CID 9135231

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCc3cc(C(C)=O)ccc3OC)cs2)cc1
InChIInChI=1S/C21H19NO5S/c1-13(23)15-6-9-19(26-3)16(10-15)11-27-21(24)18-12-28-20(22-18)14-4-7-17(25-2)8-5-14/h4-10,12H,11H2,1-3H3
InChIKeyPYBKCHSVBGFVQZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.39
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 9135231) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID9135231
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCc3cc(C(C)=O)ccc3OC)cs2)cc1
InChIInChI=1S/C21H19NO5S/c1-13(23)15-6-9-19(26-3)16(10-15)11-27-21(24)18-12-28-20(22-18)14-4-7-17(25-2)8-5-14/h4-10,12H,11H2,1-3H3
InChIKeyPYBKCHSVBGFVQZ-UHFFFAOYSA-N
XLogP4.39
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842
(2-bromophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135775
(2-ethoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135787
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512568
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611627
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429918
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535
(2-propyl-1,3-thiazol-4-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 55570949
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 9135231) is (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCc3cc(C(C)=O)ccc3OC)cs2)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PYBKCHSVBGFVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-13(23)15-6-9-19(26-3)16(10-15)11-27-21(24)18-12-28-20(22-18)14-4-7-17(25-2)8-5-14/h4-10,12H,11H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9135231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).