3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17NOS2 — CID 2914071

IUPAC3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17NOS2/c1-2-14-8-10-15(11-9-14)12-17-18(21)20(19(22)23-17)13-16-6-4-3-5-7-16/h3-12H,2,13H2,1H3
InChIKeyPTZXEAQTNXYSSN-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.65
Rot. Bonds4

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

3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2914071) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2914071
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Name3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17NOS2/c1-2-14-8-10-15(11-9-14)12-17-18(21)20(19(22)23-17)13-16-6-4-3-5-7-16/h3-12H,2,13H2,1H3
InChIKeyPTZXEAQTNXYSSN-UHFFFAOYSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.65
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

3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319990
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 2894168
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
(5E)-3-benzyl-5-[[4-(1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348948

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2914071) is 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PTZXEAQTNXYSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-2-14-8-10-15(11-9-14)12-17-18(21)20(19(22)23-17)13-16-6-4-3-5-7-16/h3-12H,2,13H2,1H3.
What are the key properties of 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.49 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2914071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).