(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one

C23H18O2S — CID 6172290

IUPAC(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one
SMILESCOc1ccccc1/C=C1\C(=O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C23H18O2S/c1-25-20-13-7-5-11-17(20)15-19-22(24)18-12-6-8-14-21(18)26-23(19)16-9-3-2-4-10-16/h2-15,23H,1H3/b19-15+
InChIKeyMTOMNJGMJHPQJX-XDJHFCHBSA-N
MW358.46 g/mol
LogP5.81
Rot. Bonds3

About (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one

(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one (PubChem CID 6172290) has the molecular formula C23H18O2S and a molecular weight of 358.46 g/mol. Its IUPAC name is (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one
PubChem CID6172290
Molecular FormulaC23H18O2S
Molecular Weight358.46 g/mol
Exact Mass358.10
IUPAC Name(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one
SMILESCOc1ccccc1/C=C1\C(=O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C23H18O2S/c1-25-20-13-7-5-11-17(20)15-19-22(24)18-12-6-8-14-21(18)26-23(19)16-9-3-2-4-10-16/h2-15,23H,1H3/b19-15+
InChIKeyMTOMNJGMJHPQJX-XDJHFCHBSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one?
The IUPAC name of (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one (CID 6172290) is (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one.
What is the SMILES notation for (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one?
The canonical SMILES for (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one is COc1ccccc1/C=C1\C(=O)c2ccccc2SC1c1ccccc1.
What is the InChIKey of (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one?
The InChIKey is MTOMNJGMJHPQJX-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H18O2S/c1-25-20-13-7-5-11-17(20)15-19-22(24)18-12-6-8-14-21(18)26-23(19)16-9-3-2-4-10-16/h2-15,23H,1H3/b19-15+.
What are the key properties of (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one?
(3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one has a molecular weight of 358.46 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methoxyphenyl)methylidene]-2-phenylthiochromen-4-one is sourced from PubChem (CID 6172290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).