2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol

C21H21N3O3S — CID 135839028

IUPAC2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2ccccc2)n1N=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H21N3O3S/c1-4-10-22-21-24(17(14-28-21)16-8-6-5-7-9-16)23-13-15-11-18(26-2)20(25)19(12-15)27-3/h4-9,11-14,25H,1,10H2,2-3H3/b22-21-,23-13?
InChIKeyBPRCWBIYOJVEJW-RYRILWMESA-N
MW395.48 g/mol
LogP3.91
Rot. Bonds7

About 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol

2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol (PubChem CID 135839028) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
PubChem CID135839028
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2ccccc2)n1N=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H21N3O3S/c1-4-10-22-21-24(17(14-28-21)16-8-6-5-7-9-16)23-13-15-11-18(26-2)20(25)19(12-15)27-3/h4-9,11-14,25H,1,10H2,2-3H3/b22-21-,23-13?
InChIKeyBPRCWBIYOJVEJW-RYRILWMESA-N
XLogP3.91
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.91
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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Related Compounds

2-bromo-6-methoxy-4-[(2-methylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135760996
2-[2-methoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 4560160
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
4-(1-benzofuran-2-yl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23906383
tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate
CID 23931328
4-(3-bromophenyl)-N-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23795570
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23852726
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23824278
2-bromo-4-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135606211
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol (CID 135839028) is 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol is C=CC/N=c1\scc(-c2ccccc2)n1N=Cc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol?
The InChIKey is BPRCWBIYOJVEJW-RYRILWMESA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-10-22-21-24(17(14-28-21)16-8-6-5-7-9-16)23-13-15-11-18(26-2)20(25)19(12-15)27-3/h4-9,11-14,25H,1,10H2,2-3H3/b22-21-,23-13?.
What are the key properties of 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol?
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol has a molecular weight of 395.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol is sourced from PubChem (CID 135839028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).