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

C13H9Cl2NOS2 — CID 173361108

IUPAC5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(/C=C/c1ccc(Cl)c(Cl)c1)=C1SC(=S)NC1=O
InChIInChI=1S/C13H9Cl2NOS2/c1-7(11-12(17)16-13(18)19-11)2-3-8-4-5-9(14)10(15)6-8/h2-6H,1H3,(H,16,17,18)/b3-2+,11-7?
InChIKeyIBRBMVBTVMWRRJ-GHCHQBRISA-N
MW330.26 g/mol
LogP4.43
Rot. Bonds2

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

5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 173361108) has the molecular formula C13H9Cl2NOS2 and a molecular weight of 330.26 g/mol. Its IUPAC name is 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID173361108
Molecular FormulaC13H9Cl2NOS2
Molecular Weight330.26 g/mol
Exact Mass328.95
IUPAC Name5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(/C=C/c1ccc(Cl)c(Cl)c1)=C1SC(=S)NC1=O
InChIInChI=1S/C13H9Cl2NOS2/c1-7(11-12(17)16-13(18)19-11)2-3-8-4-5-9(14)10(15)6-8/h2-6H,1H3,(H,16,17,18)/b3-2+,11-7?
InChIKeyIBRBMVBTVMWRRJ-GHCHQBRISA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 173361108) is 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(/C=C/c1ccc(Cl)c(Cl)c1)=C1SC(=S)NC1=O.
What is the InChIKey of 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IBRBMVBTVMWRRJ-GHCHQBRISA-N. The full InChI is InChI=1S/C13H9Cl2NOS2/c1-7(11-12(17)16-13(18)19-11)2-3-8-4-5-9(14)10(15)6-8/h2-6H,1H3,(H,16,17,18)/b3-2+,11-7?.
What are the key properties of 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 330.26 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(3,4-dichlorophenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 173361108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).