(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15NO3S2 — CID 6760066

IUPAC(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=Cc1ccccc1)/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H15NO3S2/c1-13(9-14-5-3-2-4-6-14)10-18-19(22)21(20(25)26-18)15-7-8-16-17(11-15)24-12-23-16/h2-11H,12H2,1H3/b13-9?,18-10+
InChIKeyNYESGNXPVVCJSO-DWABQYKFSA-N
MW381.48 g/mol
LogP4.77
Rot. Bonds3

About (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6760066) has the molecular formula C20H15NO3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6760066
Molecular FormulaC20H15NO3S2
Molecular Weight381.48 g/mol
Exact Mass381.05
IUPAC Name(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=Cc1ccccc1)/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H15NO3S2/c1-13(9-14-5-3-2-4-6-14)10-18-19(22)21(20(25)26-18)15-7-8-16-17(11-15)24-12-23-16/h2-11H,12H2,1H3/b13-9?,18-10+
InChIKeyNYESGNXPVVCJSO-DWABQYKFSA-N
XLogP4.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.77
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-(1,3-benzodioxol-5-yl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387533
2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4762332
(5Z)-3-(4-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528444
3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3118785
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916
3-[2-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27417974
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2014789
(5Z)-3-(2,4-dimethylphenyl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2020141

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6760066) is (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=Cc1ccccc1)/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NYESGNXPVVCJSO-DWABQYKFSA-N. The full InChI is InChI=1S/C20H15NO3S2/c1-13(9-14-5-3-2-4-6-14)10-18-19(22)21(20(25)26-18)15-7-8-16-17(11-15)24-12-23-16/h2-11H,12H2,1H3/b13-9?,18-10+.
What are the key properties of (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6760066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).