methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate

C22H21NO7S — CID 66987663

IUPACmethoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate
SMILESCOCOC(=O)c1ccc(-c2nccs2)cc1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H21NO7S/c1-26-12-30-22(25)15-6-5-13(21-23-7-8-31-21)9-16(15)19(24)14-10-17(27-2)20(29-4)18(11-14)28-3/h5-11H,12H2,1-4H3
InChIKeyFIKRRCYHILZSKJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.83
Rot. Bonds9

About methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate

methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate (PubChem CID 66987663) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate.

Molecular Properties

Compound Namemethoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate
PubChem CID66987663
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Namemethoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate
SMILESCOCOC(=O)c1ccc(-c2nccs2)cc1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H21NO7S/c1-26-12-30-22(25)15-6-5-13(21-23-7-8-31-21)9-16(15)19(24)14-10-17(27-2)20(29-4)18(11-14)28-3/h5-11H,12H2,1-4H3
InChIKeyFIKRRCYHILZSKJ-UHFFFAOYSA-N
XLogP3.83
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
CID 66987615
[2-hydroxy-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987669
N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide
CID 25067022
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
[[4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methylidene]hydrazine
CID 174698033
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
3-(3,4,5-trimethoxybenzoyl)pyridine-2-carboxylic acid
CID 139864316
(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone
CID 89276944
bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 25064336
4-amino-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 90287686
N-[4-pyridin-2-yl-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25066423

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate?
The IUPAC name of methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate (CID 66987663) is methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate.
What is the SMILES notation for methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate?
The canonical SMILES for methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate is COCOC(=O)c1ccc(-c2nccs2)cc1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate?
The InChIKey is FIKRRCYHILZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-26-12-30-22(25)15-6-5-13(21-23-7-8-31-21)9-16(15)19(24)14-10-17(27-2)20(29-4)18(11-14)28-3/h5-11H,12H2,1-4H3.
What are the key properties of methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate?
methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate has a molecular weight of 443.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate is sourced from PubChem (CID 66987663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).