4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol

C26H31N3O4S — CID 135822869

IUPAC4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=Nn2c(-c3cc(OC)ccc3OC)cs/c2=N\C2CCCCC2)ccc1O
InChIInChI=1S/C26H31N3O4S/c1-4-33-25-14-18(10-12-23(25)30)16-27-29-22(21-15-20(31-2)11-13-24(21)32-3)17-34-26(29)28-19-8-6-5-7-9-19/h10-17,19,30H,4-9H2,1-3H3/b27-16?,28-26-
InChIKeyQASPRZXRADFEIW-KBORWPLXSA-N
MW481.62 g/mol
LogP5.45
Rot. Bonds8

About 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol

4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol (PubChem CID 135822869) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
PubChem CID135822869
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=Nn2c(-c3cc(OC)ccc3OC)cs/c2=N\C2CCCCC2)ccc1O
InChIInChI=1S/C26H31N3O4S/c1-4-33-25-14-18(10-12-23(25)30)16-27-29-22(21-15-20(31-2)11-13-24(21)32-3)17-34-26(29)28-19-8-6-5-7-9-19/h10-17,19,30H,4-9H2,1-3H3/b27-16?,28-26-
InChIKeyQASPRZXRADFEIW-KBORWPLXSA-N
XLogP5.45
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-[[2-cyclohexylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135582260
4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46698925
2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
CID 135666214
N-cyclohexyl-4-(2-methoxyphenyl)-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23878887
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
N-cyclohexyl-3-(cyclopentylideneamino)-4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-imine
CID 23936843
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
4-(2,5-dimethoxyphenyl)-N-methyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23879982
2-[[2-cyclohexylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135840434
5-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 23931194

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
The IUPAC name of 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol (CID 135822869) is 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol is CCOc1cc(C=Nn2c(-c3cc(OC)ccc3OC)cs/c2=N\C2CCCCC2)ccc1O.
What is the InChIKey of 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
The InChIKey is QASPRZXRADFEIW-KBORWPLXSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-33-25-14-18(10-12-23(25)30)16-27-29-22(21-15-20(31-2)11-13-24(21)32-3)17-34-26(29)28-19-8-6-5-7-9-19/h10-17,19,30H,4-9H2,1-3H3/b27-16?,28-26-.
What are the key properties of 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol has a molecular weight of 481.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 135822869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).