[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

C23H21N3O4S2 — CID 16567274

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCCOc1ccc(-c2nc(COC(=O)Cc3csc(-c4ccccn4)n3)cs2)cc1OC
InChIInChI=1S/C23H21N3O4S2/c1-3-29-19-8-7-15(10-20(19)28-2)22-26-17(14-31-22)12-30-21(27)11-16-13-32-23(25-16)18-6-4-5-9-24-18/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyIGXOGHZVYUOEBA-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.02
Rot. Bonds9

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 16567274) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID16567274
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCCOc1ccc(-c2nc(COC(=O)Cc3csc(-c4ccccn4)n3)cs2)cc1OC
InChIInChI=1S/C23H21N3O4S2/c1-3-29-19-8-7-15(10-20(19)28-2)22-26-17(14-31-22)12-30-21(27)11-16-13-32-23(25-16)18-6-4-5-9-24-18/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyIGXOGHZVYUOEBA-UHFFFAOYSA-N
XLogP5.02
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603241
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(1H-indol-3-yl)propanoate
CID 4855143
methyl 3-methoxy-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]benzoate
CID 30786002
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16611691
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55475545
(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16560789
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (CID 16567274) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is CCOc1ccc(-c2nc(COC(=O)Cc3csc(-c4ccccn4)n3)cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is IGXOGHZVYUOEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-3-29-19-8-7-15(10-20(19)28-2)22-26-17(14-31-22)12-30-21(27)11-16-13-32-23(25-16)18-6-4-5-9-24-18/h4-10,13-14H,3,11-12H2,1-2H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 467.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 16567274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).