3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid

C23H23NO5S — CID 18707267

IUPAC3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)c1O
InChIInChI=1S/C23H23NO5S/c1-4-7-14-10-16(23(26)27)11-17(21(14)25)18-13-30-22(24-18)15-8-9-19(28-5-2)20(12-15)29-6-3/h4,8-13,25H,1,5-7H2,2-3H3,(H,26,27)
InChIKeyLXRWOVJDKYVXOG-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.41
Rot. Bonds9

About 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid

3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid (PubChem CID 18707267) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid
PubChem CID18707267
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)c1O
InChIInChI=1S/C23H23NO5S/c1-4-7-14-10-16(23(26)27)11-17(21(14)25)18-13-30-22(24-18)15-8-9-19(28-5-2)20(12-15)29-6-3/h4,8-13,25H,1,5-7H2,2-3H3,(H,26,27)
InChIKeyLXRWOVJDKYVXOG-UHFFFAOYSA-N
XLogP5.41
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[[4-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoyl]amino]acetic acid
CID 19041001
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid
CID 18707309
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-N-hydroxypyridine-2-carboxamide
CID 19041077
2-[2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987679
[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl] propanoate
CID 175274809
methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate
CID 18707389
methyl 2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 123132950
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-4-carbonitrile
CID 18707123

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid (CID 18707267) is 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid is C=CCc1cc(C(=O)O)cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)c1O.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid?
The InChIKey is LXRWOVJDKYVXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-4-7-14-10-16(23(26)27)11-17(21(14)25)18-13-30-22(24-18)15-8-9-19(28-5-2)20(12-15)29-6-3/h4,8-13,25H,1,5-7H2,2-3H3,(H,26,27).
What are the key properties of 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid?
3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid has a molecular weight of 425.51 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid is sourced from PubChem (CID 18707267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).