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

C21H17N3O3S — CID 135548999

IUPAC4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H17N3O3S/c1-2-9-22-21-24(23-12-14-7-8-17(25)18(26)10-14)16(13-28-21)20-11-15-5-3-4-6-19(15)27-20/h2-8,10-13,25-26H,1,9H2/b22-21-,23-12?
InChIKeyYGQZNRLKSKHJLX-XTWJKVAUSA-N
MW391.45 g/mol
LogP4.34
Rot. Bonds5

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

4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135548999) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135548999
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H17N3O3S/c1-2-9-22-21-24(23-12-14-7-8-17(25)18(26)10-14)16(13-28-21)20-11-15-5-3-4-6-19(15)27-20/h2-8,10-13,25-26H,1,9H2/b22-21-,23-12?
InChIKeyYGQZNRLKSKHJLX-XTWJKVAUSA-N
XLogP4.34
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(benzylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23878562
4-(1-benzofuran-2-yl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23906383
2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135799781
4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 135843302
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
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)-N-ethyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23939933
2-[[4-(1-benzofuran-2-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135814437
2-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709426
4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135772424
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-[(4-ethylphenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23875494

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135548999) is 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is YGQZNRLKSKHJLX-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-2-9-22-21-24(23-12-14-7-8-17(25)18(26)10-14)16(13-28-21)20-11-15-5-3-4-6-19(15)27-20/h2-8,10-13,25-26H,1,9H2/b22-21-,23-12?.
What are the key properties of 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 391.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135548999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).