2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

C23H25N3O3S — CID 135666205

IUPAC2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C23H25N3O3S/c1-5-29-22-12-17(6-11-21(22)27)14-25-26-20(15-30-23(26)24-13-16(2)3)18-7-9-19(28-4)10-8-18/h6-12,14-15,27H,2,5,13H2,1,3-4H3/b24-23-,25-14?
InChIKeyWFSCVBBQMNLTFF-PIBHVZDMSA-N
MW423.54 g/mol
LogP4.69
Rot. Bonds8

About 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135666205) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135666205
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C23H25N3O3S/c1-5-29-22-12-17(6-11-21(22)27)14-25-26-20(15-30-23(26)24-13-16(2)3)18-7-9-19(28-4)10-8-18/h6-12,14-15,27H,2,5,13H2,1,3-4H3/b24-23-,25-14?
InChIKeyWFSCVBBQMNLTFF-PIBHVZDMSA-N
XLogP4.69
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135666205) is 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is C=C(C)C/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1ccc(O)c(OCC)c1.
What is the InChIKey of 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is WFSCVBBQMNLTFF-PIBHVZDMSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-29-22-12-17(6-11-21(22)27)14-25-26-20(15-30-23(26)24-13-16(2)3)18-7-9-19(28-4)10-8-18/h6-12,14-15,27H,2,5,13H2,1,3-4H3/b24-23-,25-14?.
What are the key properties of 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 423.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135666205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).