4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol

C23H25N3O5S — CID 135832347

IUPAC4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1cc(OC)ccc1O
InChIInChI=1S/C23H25N3O5S/c1-6-9-24-23-26(25-13-16-10-17(28-2)7-8-19(16)27)18(14-32-23)15-11-20(29-3)22(31-5)21(12-15)30-4/h6-8,10-14,27H,1,9H2,2-5H3/b24-23-,25-13?
InChIKeyKEYKVJLNFBJMDZ-WTBSZUDJSA-N
MW455.54 g/mol
LogP3.93
Rot. Bonds9

About 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol

4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135832347) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135832347
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1cc(OC)ccc1O
InChIInChI=1S/C23H25N3O5S/c1-6-9-24-23-26(25-13-16-10-17(28-2)7-8-19(16)27)18(14-32-23)15-11-20(29-3)22(31-5)21(12-15)30-4/h6-8,10-14,27H,1,9H2,2-5H3/b24-23-,25-13?
InChIKeyKEYKVJLNFBJMDZ-WTBSZUDJSA-N
XLogP3.93
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 135778600
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
2-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135837564
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
2-hydroxy-5-[3-[(Z)-(4-methoxyphenyl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218804
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
3-[1-(4-fluorophenyl)ethylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23990270
2-[[2-cyclohexylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135840434
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135832347) is 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is C=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1cc(OC)ccc1O.
What is the InChIKey of 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is KEYKVJLNFBJMDZ-WTBSZUDJSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-6-9-24-23-26(25-13-16-10-17(28-2)7-8-19(16)27)18(14-32-23)15-11-20(29-3)22(31-5)21(12-15)30-4/h6-8,10-14,27H,1,9H2,2-5H3/b24-23-,25-13?.
What are the key properties of 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 455.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135832347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).