[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate

C23H22ClNO5S — CID 30043518

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCCOc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C23H22ClNO5S/c1-3-29-20-10-6-16(12-21(20)28-2)23-25-18(14-31-23)13-30-22(27)11-9-19(26)15-4-7-17(24)8-5-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3
InChIKeyMWQOKCZGJWLRRY-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.58
Rot. Bonds10

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

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 30043518) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID30043518
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCCOc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C23H22ClNO5S/c1-3-29-20-10-6-16(12-21(20)28-2)23-25-18(14-31-23)13-30-22(27)11-9-19(26)15-4-7-17(24)8-5-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3
InChIKeyMWQOKCZGJWLRRY-UHFFFAOYSA-N
XLogP5.58
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
[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 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 30046828
1-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]ethanone
CID 112788067
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(1H-indol-3-yl)propanoate
CID 4855143
(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 thiophene-2-carboxylate
CID 4800176
N'-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 55454356
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 4791694

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate (CID 30043518) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate is CCOc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is MWQOKCZGJWLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-3-29-20-10-6-16(12-21(20)28-2)23-25-18(14-31-23)13-30-22(27)11-9-19(26)15-4-7-17(24)8-5-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 459.95 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 30043518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).