(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one

C25H28O9S — CID 118707694

IUPAC(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
SMILESCOc1cc(/C=C2\CS(=O)(=O)C/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H28O9S/c1-29-19-9-15(10-20(30-2)24(19)33-5)7-17-13-35(27,28)14-18(23(17)26)8-16-11-21(31-3)25(34-6)22(12-16)32-4/h7-12H,13-14H2,1-6H3/b17-7-,18-8+
InChIKeyGFYQSBGGIWTMRS-ZZDPWUPLSA-N
MW504.56 g/mol
LogP3.20
Rot. Bonds8

About (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one

(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one (PubChem CID 118707694) has the molecular formula C25H28O9S and a molecular weight of 504.56 g/mol. Its IUPAC name is (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
PubChem CID118707694
Molecular FormulaC25H28O9S
Molecular Weight504.56 g/mol
Exact Mass504.15
IUPAC Name(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
SMILESCOc1cc(/C=C2\CS(=O)(=O)C/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H28O9S/c1-29-19-9-15(10-20(30-2)24(19)33-5)7-17-13-35(27,28)14-18(23(17)26)8-16-11-21(31-3)25(34-6)22(12-16)32-4/h7-12H,13-14H2,1-6H3/b17-7-,18-8+
InChIKeyGFYQSBGGIWTMRS-ZZDPWUPLSA-N
XLogP3.20
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
[(3E,5E)-4-oxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]phosphonic acid
CID 52947975
(2E,6E)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 19655750
(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 11838038
(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 92858091
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyridin-4-one
CID 162673644
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 6024938
(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
CID 155521040
5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4797185
(2Z)-5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2697290
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one?
The IUPAC name of (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one (CID 118707694) is (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one.
What is the SMILES notation for (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one?
The canonical SMILES for (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one is COc1cc(/C=C2\CS(=O)(=O)C/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC.
What is the InChIKey of (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one?
The InChIKey is GFYQSBGGIWTMRS-ZZDPWUPLSA-N. The full InChI is InChI=1S/C25H28O9S/c1-29-19-9-15(10-20(30-2)24(19)33-5)7-17-13-35(27,28)14-18(23(17)26)8-16-11-21(31-3)25(34-6)22(12-16)32-4/h7-12H,13-14H2,1-6H3/b17-7-,18-8+.
What are the key properties of (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one?
(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one has a molecular weight of 504.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one is sourced from PubChem (CID 118707694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).