5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid

C23H21NO5S — CID 18707309

IUPAC5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid
SMILESCCOc1ccc(-c2nc(-c3cc(C(=O)O)c4oc(C)cc4c3)cs2)cc1OCC
InChIInChI=1S/C23H21NO5S/c1-4-27-19-7-6-14(11-20(19)28-5-2)22-24-18(12-30-22)15-9-16-8-13(3)29-21(16)17(10-15)23(25)26/h6-12H,4-5H2,1-3H3,(H,25,26)
InChIKeyKXPMHMINLIVMDD-UHFFFAOYSA-N
MW423.49 g/mol
LogP6.03
Rot. Bonds7

About 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid

5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid (PubChem CID 18707309) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid
PubChem CID18707309
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid
SMILESCCOc1ccc(-c2nc(-c3cc(C(=O)O)c4oc(C)cc4c3)cs2)cc1OCC
InChIInChI=1S/C23H21NO5S/c1-4-27-19-7-6-14(11-20(19)28-5-2)22-24-18(12-30-22)15-9-16-8-13(3)29-21(16)17(10-15)23(25)26/h6-12H,4-5H2,1-3H3,(H,25,26)
InChIKeyKXPMHMINLIVMDD-UHFFFAOYSA-N
XLogP6.03
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid
CID 18707195
4-amino-6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 19041052
2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)benzoic acid
CID 97035954
2-[[4-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoyl]amino]acetic acid
CID 19041001
methyl 2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 123132950
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate
CID 18707389
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-N-hydroxypyridine-2-carboxamide
CID 19041077
2-[4-[2-(diethylamino)ethoxy]-3-ethoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 22680767
3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid
CID 18707267
[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl] propanoate
CID 175274809
2-methoxy-5-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
CID 18707150

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid (CID 18707309) is 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid is CCOc1ccc(-c2nc(-c3cc(C(=O)O)c4oc(C)cc4c3)cs2)cc1OCC.
What is the InChIKey of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid?
The InChIKey is KXPMHMINLIVMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-4-27-19-7-6-14(11-20(19)28-5-2)22-24-18(12-30-22)15-9-16-8-13(3)29-21(16)17(10-15)23(25)26/h6-12H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid?
5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 18707309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).