methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate

C21H19NO6S — CID 25258833

IUPACmethyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1
InChIInChI=1S/C21H19NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)18(23)15-11-29-20(22-15)12-5-7-13(8-6-12)21(24)28-4/h5-11H,1-4H3
InChIKeyQQQIEQVRBXHDHO-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.85
Rot. Bonds7

About methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate

methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 25258833) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate
PubChem CID25258833
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1
InChIInChI=1S/C21H19NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)18(23)15-11-29-20(22-15)12-5-7-13(8-6-12)21(24)28-4/h5-11H,1-4H3
InChIKeyQQQIEQVRBXHDHO-UHFFFAOYSA-N
XLogP3.85
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate (CID 25258833) is methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1.
What is the InChIKey of methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is QQQIEQVRBXHDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)18(23)15-11-29-20(22-15)12-5-7-13(8-6-12)21(24)28-4/h5-11H,1-4H3.
What are the key properties of methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 413.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 25258833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).