3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18N2O2S4 — CID 4762948

IUPAC3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=C3SC(=S)N(c4ccc(C)cc4C)C3=O)SC2=S)c(C)c1
InChIInChI=1S/C22H18N2O2S4/c1-11-5-7-15(13(3)9-11)23-19(25)17(29-21(23)27)18-20(26)24(22(28)30-18)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChIKeyVRDUVEJKIDBJTN-UHFFFAOYSA-N
MW470.67 g/mol
LogP5.56
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4762948) has the molecular formula C22H18N2O2S4 and a molecular weight of 470.67 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4762948
Molecular FormulaC22H18N2O2S4
Molecular Weight470.67 g/mol
Exact Mass470.03
IUPAC Name3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=C3SC(=S)N(c4ccc(C)cc4C)C3=O)SC2=S)c(C)c1
InChIInChI=1S/C22H18N2O2S4/c1-11-5-7-15(13(3)9-11)23-19(25)17(29-21(23)27)18-20(26)24(22(28)30-18)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChIKeyVRDUVEJKIDBJTN-UHFFFAOYSA-N
XLogP5.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713961
5-[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4281915
(5E)-3-(2,4-dimethylphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064369
1-(2,4-dimethylphenyl)-3-sulfanylidenepyrrolidine-2,5-dione
CID 45118559
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
(5Z)-3-(2,4-dimethylphenyl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2020141
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271778
(5E)-3-(2,4-dimethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341774
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357280
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522910
3,4-dichloro-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 709008

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4762948) is 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=C3SC(=S)N(c4ccc(C)cc4C)C3=O)SC2=S)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VRDUVEJKIDBJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S4/c1-11-5-7-15(13(3)9-11)23-19(25)17(29-21(23)27)18-20(26)24(22(28)30-18)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.67 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4762948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).