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

C23H24O7S — CID 118707692

IUPAC(3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C23H24O7S/c1-27-19-7-5-15(11-21(19)29-3)9-17-13-31(25,26)14-18(23(17)24)10-16-6-8-20(28-2)22(12-16)30-4/h5-12H,13-14H2,1-4H3/b17-9-,18-10+
InChIKeyPSZOCNZHVICBQL-BUOZRGFLSA-N
MW444.51 g/mol
LogP3.19
Rot. Bonds6

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

(3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one (PubChem CID 118707692) has the molecular formula C23H24O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one
PubChem CID118707692
Molecular FormulaC23H24O7S
Molecular Weight444.51 g/mol
Exact Mass444.12
IUPAC Name(3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C23H24O7S/c1-27-19-7-5-15(11-21(19)29-3)9-17-13-31(25,26)14-18(23(17)24)10-16-6-8-20(28-2)22(12-16)30-4/h5-12H,13-14H2,1-4H3/b17-9-,18-10+
InChIKeyPSZOCNZHVICBQL-BUOZRGFLSA-N
XLogP3.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
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[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one?
The IUPAC name of (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one (CID 118707692) is (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one.
What is the SMILES notation for (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one?
The canonical SMILES for (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one is COc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one?
The InChIKey is PSZOCNZHVICBQL-BUOZRGFLSA-N. The full InChI is InChI=1S/C23H24O7S/c1-27-19-7-5-15(11-21(19)29-3)9-17-13-31(25,26)14-18(23(17)24)10-16-6-8-20(28-2)22(12-16)30-4/h5-12H,13-14H2,1-4H3/b17-9-,18-10+.
What are the key properties of (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one?
(3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one has a molecular weight of 444.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1,1-dioxothian-4-one is sourced from PubChem (CID 118707692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).