(3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one

C21H20O7S — CID 118707695

IUPAC(3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O
InChIInChI=1S/C21H20O7S/c1-27-19-5-3-13(9-17(19)22)7-15-11-29(25,26)12-16(21(15)24)8-14-4-6-20(28-2)18(23)10-14/h3-10,22-23H,11-12H2,1-2H3/b15-7-,16-8+
InChIKeyITSJXEMXCMHGEU-BSHIDLADSA-N
MW416.45 g/mol
LogP2.58
Rot. Bonds4

About (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one

(3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one (PubChem CID 118707695) has the molecular formula C21H20O7S and a molecular weight of 416.45 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one
PubChem CID118707695
Molecular FormulaC21H20O7S
Molecular Weight416.45 g/mol
Exact Mass416.09
IUPAC Name(3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O
InChIInChI=1S/C21H20O7S/c1-27-19-5-3-13(9-17(19)22)7-15-11-29(25,26)12-16(21(15)24)8-14-4-6-20(28-2)18(23)10-14/h3-10,22-23H,11-12H2,1-2H3/b15-7-,16-8+
InChIKeyITSJXEMXCMHGEU-BSHIDLADSA-N
XLogP2.58
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one?
The IUPAC name of (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one (CID 118707695) is (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one.
What is the SMILES notation for (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one?
The canonical SMILES for (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one is COc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O.
What is the InChIKey of (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one?
The InChIKey is ITSJXEMXCMHGEU-BSHIDLADSA-N. The full InChI is InChI=1S/C21H20O7S/c1-27-19-5-3-13(9-17(19)22)7-15-11-29(25,26)12-16(21(15)24)8-14-4-6-20(28-2)18(23)10-14/h3-10,22-23H,11-12H2,1-2H3/b15-7-,16-8+.
What are the key properties of (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one?
(3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one has a molecular weight of 416.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-1,1-dioxothian-4-one is sourced from PubChem (CID 118707695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).