2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C22H19N3O3S — CID 135799781

IUPAC2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESC=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1cccc(OC)c1O
InChIInChI=1S/C22H19N3O3S/c1-3-11-23-22-25(24-13-16-8-6-10-19(27-2)21(16)26)17(14-29-22)20-12-15-7-4-5-9-18(15)28-20/h3-10,12-14,26H,1,11H2,2H3/b23-22-,24-13?
InChIKeyPADCSYUURJRBAY-NEKVQCKSSA-N
MW405.48 g/mol
LogP4.65
Rot. Bonds6

About 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135799781) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
PubChem CID135799781
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESC=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1cccc(OC)c1O
InChIInChI=1S/C22H19N3O3S/c1-3-11-23-22-25(24-13-16-8-6-10-19(27-2)21(16)26)17(14-29-22)20-12-15-7-4-5-9-18(15)28-20/h3-10,12-14,26H,1,11H2,2H3/b23-22-,24-13?
InChIKeyPADCSYUURJRBAY-NEKVQCKSSA-N
XLogP4.65
TPSA72.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(1-benzofuran-2-yl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23906383
4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23878562
4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135548999
4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 135843302
2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135814437
4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23734737
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709426
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
3-[[4-(1-benzofuran-2-yl)-2-(2,5-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135618853
4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135772424
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-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135799781) is 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is C=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1cccc(OC)c1O.
What is the InChIKey of 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is PADCSYUURJRBAY-NEKVQCKSSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-11-23-22-25(24-13-16-8-6-10-19(27-2)21(16)26)17(14-29-22)20-12-15-7-4-5-9-18(15)28-20/h3-10,12-14,26H,1,11H2,2H3/b23-22-,24-13?.
What are the key properties of 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 405.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135799781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).