4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C25H29N3O4S — CID 2456857

IUPAC4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C25H29N3O4S/c1-32-14-13-26-25-28(27-15-20-11-12-22(29)24(31)23(20)30)21(16-33-25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,15-17,29-31H,2-6,13-14H2,1H3/b26-25-,27-15?
InChIKeyMTKFFYDTPCLIBG-CCIWYEMLSA-N
MW467.59 g/mol
LogP4.81
Rot. Bonds7

About 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 2456857) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID2456857
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C25H29N3O4S/c1-32-14-13-26-25-28(27-15-20-11-12-22(29)24(31)23(20)30)21(16-33-25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,15-17,29-31H,2-6,13-14H2,1H3/b26-25-,27-15?
InChIKeyMTKFFYDTPCLIBG-CCIWYEMLSA-N
XLogP4.81
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135713289
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135521591
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039
(Z)-3-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 7975591
3-[(2-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2448034
4-chloro-2-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-nitrophenol
CID 135575417
4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135625681
(Z)-N-(2-methoxyethyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7975500
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2366125
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
3-(cyclohexylideneamino)-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 7975580

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 2456857) is 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is COCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is MTKFFYDTPCLIBG-CCIWYEMLSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-32-14-13-26-25-28(27-15-20-11-12-22(29)24(31)23(20)30)21(16-33-25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,15-17,29-31H,2-6,13-14H2,1H3/b26-25-,27-15?.
What are the key properties of 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 467.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 2456857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).