5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde

C23H25NO2S — CID 123592643

IUPAC5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde
SMILESCCC(CC)Cc1ccc(Cc2nc(-c3ccc(O)c(C=O)c3)cs2)cc1
InChIInChI=1S/C23H25NO2S/c1-3-16(4-2)11-17-5-7-18(8-6-17)12-23-24-21(15-27-23)19-9-10-22(26)20(13-19)14-25/h5-10,13-16,26H,3-4,11-12H2,1-2H3
InChIKeyKNFJXSXEMJRCNM-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.90
Rot. Bonds8

About 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde

5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde (PubChem CID 123592643) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde
PubChem CID123592643
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde
SMILESCCC(CC)Cc1ccc(Cc2nc(-c3ccc(O)c(C=O)c3)cs2)cc1
InChIInChI=1S/C23H25NO2S/c1-3-16(4-2)11-17-5-7-18(8-6-17)12-23-24-21(15-27-23)19-9-10-22(26)20(13-19)14-25/h5-10,13-16,26H,3-4,11-12H2,1-2H3
InChIKeyKNFJXSXEMJRCNM-UHFFFAOYSA-N
XLogP5.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde (CID 123592643) is 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde is CCC(CC)Cc1ccc(Cc2nc(-c3ccc(O)c(C=O)c3)cs2)cc1.
What is the InChIKey of 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde?
The InChIKey is KNFJXSXEMJRCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-3-16(4-2)11-17-5-7-18(8-6-17)12-23-24-21(15-27-23)19-9-10-22(26)20(13-19)14-25/h5-10,13-16,26H,3-4,11-12H2,1-2H3.
What are the key properties of 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde?
5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde has a molecular weight of 379.53 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(2-ethylbutyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 123592643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).