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

C20H17NO6S — CID 66987615

IUPAC4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
SMILESCOc1cc(C(=O)c2cc(-c3nccs3)ccc2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H17NO6S/c1-25-15-9-12(10-16(26-2)18(15)27-3)17(22)14-8-11(19-21-6-7-28-19)4-5-13(14)20(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyNWZZHNCASHRQHX-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.77
Rot. Bonds7

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

4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid (PubChem CID 66987615) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
PubChem CID66987615
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
SMILESCOc1cc(C(=O)c2cc(-c3nccs3)ccc2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H17NO6S/c1-25-15-9-12(10-16(26-2)18(15)27-3)17(22)14-8-11(19-21-6-7-28-19)4-5-13(14)20(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyNWZZHNCASHRQHX-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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Related Compounds

[2-hydroxy-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987669
methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate
CID 66987663
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
3-(3,4,5-trimethoxybenzoyl)pyridine-2-carboxylic acid
CID 139864316
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
5-methoxy-2-(1,3-thiazol-2-yl)benzoic acid
CID 171617965
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
3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid (CID 66987615) is 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid is COc1cc(C(=O)c2cc(-c3nccs3)ccc2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid?
The InChIKey is NWZZHNCASHRQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-25-15-9-12(10-16(26-2)18(15)27-3)17(22)14-8-11(19-21-6-7-28-19)4-5-13(14)20(23)24/h4-10H,1-3H3,(H,23,24).
What are the key properties of 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid?
4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)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-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid is sourced from PubChem (CID 66987615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).