4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid

C20H17NO6S — CID 25259517

IUPAC4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1cc(C(=O)c2csc(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H17NO6S/c1-25-15-8-13(9-16(26-2)18(15)27-3)17(22)14-10-28-19(21-14)11-4-6-12(7-5-11)20(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyFWKGRJGDTKKGLG-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.77
Rot. Bonds7

About 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid

4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 25259517) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID25259517
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1cc(C(=O)c2csc(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H17NO6S/c1-25-15-8-13(9-16(26-2)18(15)27-3)17(22)14-10-28-19(21-14)11-4-6-12(7-5-11)20(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyFWKGRJGDTKKGLG-UHFFFAOYSA-N
XLogP3.77
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid (CID 25259517) is 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid is COc1cc(C(=O)c2csc(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is FWKGRJGDTKKGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-25-15-8-13(9-16(26-2)18(15)27-3)17(22)14-10-28-19(21-14)11-4-6-12(7-5-11)20(23)24/h4-10H,1-3H3,(H,23,24).
What are the key properties of 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 25259517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).