4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C17H15N3O4S — CID 135691237

IUPAC4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H15N3O4S/c1-2-7-18-17-20(12(10-25-17)14-4-3-8-24-14)19-9-11-5-6-13(21)16(23)15(11)22/h2-6,8-10,21-23H,1,7H2/b18-17-,19-9+
InChIKeyYEIYHBVAYULOAK-PZFQXLDKSA-N
MW357.39 g/mol
LogP2.90
Rot. Bonds5

About 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135691237) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135691237
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H15N3O4S/c1-2-7-18-17-20(12(10-25-17)14-4-3-8-24-14)19-9-11-5-6-13(21)16(23)15(11)22/h2-6,8-10,21-23H,1,7H2/b18-17-,19-9+
InChIKeyYEIYHBVAYULOAK-PZFQXLDKSA-N
XLogP2.90
TPSA103.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135691237) is 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is C=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is YEIYHBVAYULOAK-PZFQXLDKSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-7-18-17-20(12(10-25-17)14-4-3-8-24-14)19-9-11-5-6-13(21)16(23)15(11)22/h2-6,8-10,21-23H,1,7H2/b18-17-,19-9+.
What are the key properties of 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 357.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135691237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).