3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one

C23H19NO2S — CID 56616690

IUPAC3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(/C=N/c1ccccc1O)C(c1ccccc1)S2
InChIInChI=1S/C23H19NO2S/c1-15-11-12-21-17(13-15)22(26)18(14-24-19-9-5-6-10-20(19)25)23(27-21)16-7-3-2-4-8-16/h2-14,18,23,25H,1H3/b24-14+
InChIKeyUJWLDBSTZJMUGZ-ZVHZXABRSA-N
MW373.48 g/mol
LogP5.75
Rot. Bonds3

About 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one

3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one (PubChem CID 56616690) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one
PubChem CID56616690
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(/C=N/c1ccccc1O)C(c1ccccc1)S2
InChIInChI=1S/C23H19NO2S/c1-15-11-12-21-17(13-15)22(26)18(14-24-19-9-5-6-10-20(19)25)23(27-21)16-7-3-2-4-8-16/h2-14,18,23,25H,1H3/b24-14+
InChIKeyUJWLDBSTZJMUGZ-ZVHZXABRSA-N
XLogP5.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one (CID 56616690) is 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one is Cc1ccc2c(c1)C(=O)C(/C=N/c1ccccc1O)C(c1ccccc1)S2.
What is the InChIKey of 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one?
The InChIKey is UJWLDBSTZJMUGZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-15-11-12-21-17(13-15)22(26)18(14-24-19-9-5-6-10-20(19)25)23(27-21)16-7-3-2-4-8-16/h2-14,18,23,25H,1H3/b24-14+.
What are the key properties of 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one?
3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one has a molecular weight of 373.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 56616690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).