5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H15NO3S2 — CID 57303304

IUPAC5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=CC(C)=C2SC(=S)NC2=O)cc1OC
InChIInChI=1S/C15H15NO3S2/c1-9(13-14(17)16-15(20)21-13)4-5-10-6-7-11(18-2)12(8-10)19-3/h4-8H,1-3H3,(H,16,17,20)
InChIKeyIINXMZVHZJSIPW-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.14
Rot. Bonds4

About 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 57303304) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID57303304
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=CC(C)=C2SC(=S)NC2=O)cc1OC
InChIInChI=1S/C15H15NO3S2/c1-9(13-14(17)16-15(20)21-13)4-5-10-6-7-11(18-2)12(8-10)19-3/h4-8H,1-3H3,(H,16,17,20)
InChIKeyIINXMZVHZJSIPW-UHFFFAOYSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-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

methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate
CID 173335793
5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173361108
2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid
CID 173335761
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201206

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 57303304) is 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=CC(C)=C2SC(=S)NC2=O)cc1OC.
What is the InChIKey of 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IINXMZVHZJSIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-9(13-14(17)16-15(20)21-13)4-5-10-6-7-11(18-2)12(8-10)19-3/h4-8H,1-3H3,(H,16,17,20).
What are the key properties of 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 57303304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).