3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17NOS2 — CID 2787970

IUPAC3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17NOS2/c1-13(2)15-10-8-14(9-11-15)12-17-18(21)20(19(22)23-17)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyCJPYFCVIGTTYFC-UHFFFAOYSA-N
MW339.49 g/mol
LogP5.22
Rot. Bonds3

About 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2787970) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2787970
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Name3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17NOS2/c1-13(2)15-10-8-14(9-11-15)12-17-18(21)20(19(22)23-17)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyCJPYFCVIGTTYFC-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 55.22
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

(5Z)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390291
(5E)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390290
3-(2-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2856410
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
3-(2-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1240266
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5236833
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2787970) is 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)c1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CJPYFCVIGTTYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-13(2)15-10-8-14(9-11-15)12-17-18(21)20(19(22)23-17)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.49 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2787970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).