(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one

C17H14O2S — CID 6449196

IUPAC(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccccc1/C=C1\CSc2ccccc2C1=O
InChIInChI=1S/C17H14O2S/c1-19-15-8-4-2-6-12(15)10-13-11-20-16-9-5-3-7-14(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKeyQZWPVTSWDZTKJV-JLHYYAGUSA-N
MW282.36 g/mol
LogP4.07
Rot. Bonds2

About (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one

(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 6449196) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
PubChem CID6449196
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccccc1/C=C1\CSc2ccccc2C1=O
InChIInChI=1S/C17H14O2S/c1-19-15-8-4-2-6-12(15)10-13-11-20-16-9-5-3-7-14(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKeyQZWPVTSWDZTKJV-JLHYYAGUSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.07
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 (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one (CID 6449196) is (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one is COc1ccccc1/C=C1\CSc2ccccc2C1=O.
What is the InChIKey of (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is QZWPVTSWDZTKJV-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14O2S/c1-19-15-8-4-2-6-12(15)10-13-11-20-16-9-5-3-7-14(16)17(13)18/h2-10H,11H2,1H3/b13-10+.
What are the key properties of (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 282.36 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6449196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).