4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C17H17N3O3S — CID 135512383

IUPAC4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H17N3O3S/c1-11(2)19-17-20(13(10-24-17)16-4-3-7-23-16)18-9-12-5-6-14(21)15(22)8-12/h3-11,21-22H,1-2H3/b18-9+,19-17-
InChIKeyAMRJMRWUBAZBKA-LDRVEFRDSA-N
MW343.41 g/mol
LogP3.41
Rot. Bonds4

About 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135512383) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135512383
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H17N3O3S/c1-11(2)19-17-20(13(10-24-17)16-4-3-7-23-16)18-9-12-5-6-14(21)15(22)8-12/h3-11,21-22H,1-2H3/b18-9+,19-17-
InChIKeyAMRJMRWUBAZBKA-LDRVEFRDSA-N
XLogP3.41
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135512383) is 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is CC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is AMRJMRWUBAZBKA-LDRVEFRDSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11(2)19-17-20(13(10-24-17)16-4-3-7-23-16)18-9-12-5-6-14(21)15(22)8-12/h3-11,21-22H,1-2H3/b18-9+,19-17-.
What are the key properties of 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 343.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135512383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).