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

C21H21NOS2 — CID 4514905

IUPAC3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(N2C(=O)C(=Cc3ccc(C(C)C)cc3)SC2=S)c1
InChIInChI=1S/C21H21NOS2/c1-13(2)17-9-7-16(8-10-17)12-19-20(23)22(21(24)25-19)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3
InChIKeyDXFLYZZWCJXKRF-UHFFFAOYSA-N
MW367.54 g/mol
LogP5.83
Rot. Bonds3

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

3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514905) has the molecular formula C21H21NOS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514905
Molecular FormulaC21H21NOS2
Molecular Weight367.54 g/mol
Exact Mass367.11
IUPAC Name3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(N2C(=O)C(=Cc3ccc(C(C)C)cc3)SC2=S)c1
InChIInChI=1S/C21H21NOS2/c1-13(2)17-9-7-16(8-10-17)12-19-20(23)22(21(24)25-19)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3
InChIKeyDXFLYZZWCJXKRF-UHFFFAOYSA-N
XLogP5.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514905) is 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)c(N2C(=O)C(=Cc3ccc(C(C)C)cc3)SC2=S)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DXFLYZZWCJXKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS2/c1-13(2)17-9-7-16(8-10-17)12-19-20(23)22(21(24)25-19)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 367.54 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).