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

C21H18ClNO4S — CID 8579793

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCOc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H18ClNO4S/c1-26-18-8-4-15(5-9-18)21-23-17(13-28-21)12-27-20(25)11-10-19(24)14-2-6-16(22)7-3-14/h2-9,13H,10-12H2,1H3
InChIKeyLQPHWHFBNZQXPQ-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.18
Rot. Bonds8

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

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 8579793) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID8579793
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCOc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H18ClNO4S/c1-26-18-8-4-15(5-9-18)21-23-17(13-28-21)12-27-20(25)11-10-19(24)14-2-6-16(22)7-3-14/h2-9,13H,10-12H2,1H3
InChIKeyLQPHWHFBNZQXPQ-UHFFFAOYSA-N
XLogP5.18
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879492
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882402
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 7668806
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 46559526
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788443
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658014
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527252
4-(4-methoxyphenyl)-4-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108749253

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate (CID 8579793) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate is COc1ccc(-c2nc(COC(=O)CCC(=O)c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is LQPHWHFBNZQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-26-18-8-4-15(5-9-18)21-23-17(13-28-21)12-27-20(25)11-10-19(24)14-2-6-16(22)7-3-14/h2-9,13H,10-12H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 415.90 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 8579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).