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

C15H13N3O3S — CID 135519913

IUPAC4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H13N3O3S/c1-16-15-18(11(9-22-15)14-3-2-6-21-14)17-8-10-4-5-12(19)13(20)7-10/h2-9,19-20H,1H3/b16-15-,17-8+
InChIKeyUNEUVJKBKMVWKT-ASFOJOQISA-N
MW315.35 g/mol
LogP2.63
Rot. Bonds3

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

4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135519913) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135519913
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H13N3O3S/c1-16-15-18(11(9-22-15)14-3-2-6-21-14)17-8-10-4-5-12(19)13(20)7-10/h2-9,19-20H,1H3/b16-15-,17-8+
InChIKeyUNEUVJKBKMVWKT-ASFOJOQISA-N
XLogP2.63
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.63
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-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135519913) is 4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is 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-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is UNEUVJKBKMVWKT-ASFOJOQISA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-16-15-18(11(9-22-15)14-3-2-6-21-14)17-8-10-4-5-12(19)13(20)7-10/h2-9,19-20H,1H3/b16-15-,17-8+.
What are the key properties of 4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 315.35 g/mol, XLogP of 2.63, 3 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-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135519913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).