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

C20H19NO4S — CID 10451740

IUPAC3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCCOc1ccc(-c2nc(-c3cccc(C(=O)O)c3)cs2)cc1OCC
InChIInChI=1S/C20H19NO4S/c1-3-24-17-9-8-14(11-18(17)25-4-2)19-21-16(12-26-19)13-6-5-7-15(10-13)20(22)23/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyRVRRBTIATXNJLO-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.97
Rot. Bonds7

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

3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 10451740) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID10451740
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCCOc1ccc(-c2nc(-c3cccc(C(=O)O)c3)cs2)cc1OCC
InChIInChI=1S/C20H19NO4S/c1-3-24-17-9-8-14(11-18(17)25-4-2)19-21-16(12-26-19)13-6-5-7-15(10-13)20(22)23/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyRVRRBTIATXNJLO-UHFFFAOYSA-N
XLogP4.97
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tetomilast
CID 3025803
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic Acid
CID 1473790
[4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazol-5-yl]-acetic acid
CID 5028133
2-[(1S)-5-{3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9982759
2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10074505
2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10254028
2-[(1S)-5-(3-{2-methoxy-4-[4-(propan-2-yloxy)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10323599
2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 11754345
2-[(1S)-5-{3-[2-methoxy-4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110484
2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110485
((1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 16110486
2-[(1S)-5-(3-{2-methoxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110487

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid (CID 10451740) is 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid is CCOc1ccc(-c2nc(-c3cccc(C(=O)O)c3)cs2)cc1OCC.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is RVRRBTIATXNJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-24-17-9-8-14(11-18(17)25-4-2)19-21-16(12-26-19)13-6-5-7-15(10-13)20(22)23/h5-12H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 369.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 10451740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).