3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21NO3S2 — CID 2922633

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C22H21NO3S2/c1-22(2,3)16-7-4-14(5-8-16)11-19-20(24)23(21(27)28-19)12-15-6-9-17-18(10-15)26-13-25-17/h4-11H,12-13H2,1-3H3
InChIKeyFIAPHRBPRJMCAC-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.11
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2922633) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2922633
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C22H21NO3S2/c1-22(2,3)16-7-4-14(5-8-16)11-19-20(24)23(21(27)28-19)12-15-6-9-17-18(10-15)26-13-25-17/h4-11H,12-13H2,1-3H3
InChIKeyFIAPHRBPRJMCAC-UHFFFAOYSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3664698
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285047
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328819
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
3-(1,3-benzodioxol-5-ylmethyl)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3789415
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87969979

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2922633) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FIAPHRBPRJMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-22(2,3)16-7-4-14(5-8-16)11-19-20(24)23(21(27)28-19)12-15-6-9-17-18(10-15)26-13-25-17/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2922633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).