2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol

C21H19N3O3S — CID 135814437

IUPAC2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
SMILESCC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1cc(OC)ccc1O
InChIInChI=1S/C21H19N3O3S/c1-3-22-21-24(23-12-15-10-16(26-2)8-9-18(15)25)17(13-28-21)20-11-14-6-4-5-7-19(14)27-20/h4-13,25H,3H2,1-2H3/b22-21-,23-12?
InChIKeyQOHKMXJLQAYIQR-XTWJKVAUSA-N
MW393.47 g/mol
LogP4.48
Rot. Bonds5

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

2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol (PubChem CID 135814437) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
PubChem CID135814437
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
SMILESCC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1cc(OC)ccc1O
InChIInChI=1S/C21H19N3O3S/c1-3-22-21-24(23-12-15-10-16(26-2)8-9-18(15)25)17(13-28-21)20-11-14-6-4-5-7-19(14)27-20/h4-13,25H,3H2,1-2H3/b22-21-,23-12?
InChIKeyQOHKMXJLQAYIQR-XTWJKVAUSA-N
XLogP4.48
TPSA72.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.48
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'}

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Related Compounds

2-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135837564
4-(1-benzofuran-2-yl)-N-ethyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23939933
2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709426
2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135799781
4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135772424
4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135548999
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2339004
2-[[4-(1-benzofuran-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-5-(diethylamino)phenol
CID 135709567
4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23734737
5-ethoxy-2-[[2-ethylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838883
2-[[4-(1-benzofuran-2-yl)-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135554074

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?
The IUPAC name of 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol (CID 135814437) is 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?
The canonical SMILES for 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol is CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1cc(OC)ccc1O.
What is the InChIKey of 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?
The InChIKey is QOHKMXJLQAYIQR-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-22-21-24(23-12-15-10-16(26-2)8-9-18(15)25)17(13-28-21)20-11-14-6-4-5-7-19(14)27-20/h4-13,25H,3H2,1-2H3/b22-21-,23-12?.
What are the key properties of 2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?
2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol has a molecular weight of 393.47 g/mol, XLogP of 4.48, 5 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-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135814437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).