[3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate

C23H23NO6S — CID 11744022

IUPAC[3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate
SMILESCCOc1ccc(-c2nc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cs2)cc1OCC
InChIInChI=1S/C23H23NO6S/c1-5-27-21-8-7-16(11-22(21)28-6-2)23-24-20(13-31-23)17-9-18(29-14(3)25)12-19(10-17)30-15(4)26/h7-13H,5-6H2,1-4H3
InChIKeyXYDLOEPMHHLMTD-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.13
Rot. Bonds8

About [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate

[3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 11744022) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID11744022
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name[3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate
SMILESCCOc1ccc(-c2nc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cs2)cc1OCC
InChIInChI=1S/C23H23NO6S/c1-5-27-21-8-7-16(11-22(21)28-6-2)23-24-20(13-31-23)17-9-18(29-14(3)25)12-19(10-17)30-15(4)26/h7-13H,5-6H2,1-4H3
InChIKeyXYDLOEPMHHLMTD-UHFFFAOYSA-N
XLogP5.13
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10254028
2-[(1S)-5-{3-[2-methoxy-4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110484
2-[(1S)-5-(3-{2-methoxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110487
4-(2,4-Dimethoxyphenyl)-2-phenyl-1,3-thiazole
CID 2441960
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylthiazole
CID 2742348
[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 2814903
4-[2-(3,4-Dimethoxyphenyl)thiazol-4-yl]benzene-1,3-diol
CID 787560
2-(3,4-Diethoxyphenyl)-4-(3-carboxyphenyl)thiazole
CID 10451740
4-(3,4,5-Trimethoxybenzoyl)-2-phenylthiazole
CID 25227430
Smart-F
CID 25227431
[2-(4-Ethylphenyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25257690
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 25258609

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate (CID 11744022) is [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate is CCOc1ccc(-c2nc(-c3cc(OC(C)=O)cc(OC(C)=O)c3)cs2)cc1OCC.
What is the InChIKey of [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is XYDLOEPMHHLMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-5-27-21-8-7-16(11-22(21)28-6-2)23-24-20(13-31-23)17-9-18(29-14(3)25)12-19(10-17)30-15(4)26/h7-13H,5-6H2,1-4H3.
What are the key properties of [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate?
[3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate has a molecular weight of 441.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 11744022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).