(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one

C22H22O5S — CID 46246677

IUPAC(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one
SMILESCOc1ccc(OC)c(/C=C2\CS/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C22H22O5S/c1-24-17-5-7-19(26-3)14(10-17)9-16-13-28-21(22(16)23)12-15-11-18(25-2)6-8-20(15)27-4/h5-12H,13H2,1-4H3/b16-9+,21-12-
InChIKeyCXALJKFGLRPQJV-JKVMRJOASA-N
MW398.48 g/mol
LogP4.46
Rot. Bonds6

About (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one

(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one (PubChem CID 46246677) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one
PubChem CID46246677
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one
SMILESCOc1ccc(OC)c(/C=C2\CS/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C22H22O5S/c1-24-17-5-7-19(26-3)14(10-17)9-16-13-28-21(22(16)23)12-15-11-18(25-2)6-8-20(15)27-4/h5-12H,13H2,1-4H3/b16-9+,21-12-
InChIKeyCXALJKFGLRPQJV-JKVMRJOASA-N
XLogP4.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-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

2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154804392
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700490
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700488
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 2878536
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 704633
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
5-[(2,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2833221
5-[(2,5-dimethoxyphenyl)methylidene]-3-morpholin-4-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763598

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one (CID 46246677) is (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one is COc1ccc(OC)c(/C=C2\CS/C(=C\c3cc(OC)ccc3OC)C2=O)c1.
What is the InChIKey of (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one?
The InChIKey is CXALJKFGLRPQJV-JKVMRJOASA-N. The full InChI is InChI=1S/C22H22O5S/c1-24-17-5-7-19(26-3)14(10-17)9-16-13-28-21(22(16)23)12-15-11-18(25-2)6-8-20(15)27-4/h5-12H,13H2,1-4H3/b16-9+,21-12-.
What are the key properties of (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one?
(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one has a molecular weight of 398.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one is sourced from PubChem (CID 46246677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).