(3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one

C17H14O4S — CID 6449208

IUPAC(3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O4S/c1-21-14-8-6-12(7-9-14)10-13-11-22(19,20)16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKeyNWWAXIIZZWYWCW-JLHYYAGUSA-N
MW314.36 g/mol
LogP2.75
Rot. Bonds2

About (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one

(3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 6449208) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one
PubChem CID6449208
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name(3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O4S/c1-21-14-8-6-12(7-9-14)10-13-11-22(19,20)16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKeyNWWAXIIZZWYWCW-JLHYYAGUSA-N
XLogP2.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one (CID 6449208) is (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one is COc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is NWWAXIIZZWYWCW-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14O4S/c1-21-14-8-6-12(7-9-14)10-13-11-22(19,20)16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+.
What are the key properties of (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one?
(3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 314.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 6449208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).