5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol

C20H21N3O2S — CID 135614221

IUPAC5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCCOc1ccc(/C=N/n2c(C)cs/c2=N\c2ccc(C)cc2)c(O)c1
InChIInChI=1S/C20H21N3O2S/c1-4-25-18-10-7-16(19(24)11-18)12-21-23-15(3)13-26-20(23)22-17-8-5-14(2)6-9-17/h5-13,24H,4H2,1-3H3/b21-12+,22-20-
InChIKeyVXGQUVGOAPHORW-KJPDKSBHSA-N
MW367.47 g/mol
LogP4.39
Rot. Bonds5

About 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol

5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135614221) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135614221
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCCOc1ccc(/C=N/n2c(C)cs/c2=N\c2ccc(C)cc2)c(O)c1
InChIInChI=1S/C20H21N3O2S/c1-4-25-18-10-7-16(19(24)11-18)12-21-23-15(3)13-26-20(23)22-17-8-5-14(2)6-9-17/h5-13,24H,4H2,1-3H3/b21-12+,22-20-
InChIKeyVXGQUVGOAPHORW-KJPDKSBHSA-N
XLogP4.39
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135614221) is 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol is CCOc1ccc(/C=N/n2c(C)cs/c2=N\c2ccc(C)cc2)c(O)c1.
What is the InChIKey of 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is VXGQUVGOAPHORW-KJPDKSBHSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-25-18-10-7-16(19(24)11-18)12-21-23-15(3)13-26-20(23)22-17-8-5-14(2)6-9-17/h5-13,24H,4H2,1-3H3/b21-12+,22-20-.
What are the key properties of 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol?
5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 367.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135614221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).