5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H11Cl2NOS2 — CID 1312270

IUPAC5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)SC1=S
InChIInChI=1S/C13H11Cl2NOS2/c1-2-5-16-12(17)11(19-13(16)18)7-8-3-4-9(14)10(15)6-8/h3-4,6-7H,2,5H2,1H3
InChIKeyATOAZJRAIGNCQX-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.60
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1312270) has the molecular formula C13H11Cl2NOS2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1312270
Molecular FormulaC13H11Cl2NOS2
Molecular Weight332.28 g/mol
Exact Mass330.97
IUPAC Name5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)SC1=S
InChIInChI=1S/C13H11Cl2NOS2/c1-2-5-16-12(17)11(19-13(16)18)7-8-3-4-9(14)10(15)6-8/h3-4,6-7H,2,5H2,1H3
InChIKeyATOAZJRAIGNCQX-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
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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Related Compounds

2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2133113
ethyl 4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182375
(5Z)-3-[(2S)-butan-2-yl]-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131292
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
5-[(3,4-dichlorophenyl)methylidene]-3-[(2-ethoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5112247
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3902857

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1312270) is 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)SC1=S.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ATOAZJRAIGNCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS2/c1-2-5-16-12(17)11(19-13(16)18)7-8-3-4-9(14)10(15)6-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).