3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H12N2O3S2 — CID 71965474

IUPAC3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc3cccnc23)SC(=S)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12N2O3S2/c23-19-17(9-13-4-1-3-12-5-2-8-21-18(12)13)27-20(26)22(19)14-6-7-15-16(10-14)25-11-24-15/h1-10H,11H2
InChIKeyFEKJKNKTCGBXKK-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.37
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71965474) has the molecular formula C20H12N2O3S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71965474
Molecular FormulaC20H12N2O3S2
Molecular Weight392.46 g/mol
Exact Mass392.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc3cccnc23)SC(=S)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12N2O3S2/c23-19-17(9-13-4-1-3-12-5-2-8-21-18(12)13)27-20(26)22(19)14-6-7-15-16(10-14)25-11-24-15/h1-10H,11H2
InChIKeyFEKJKNKTCGBXKK-UHFFFAOYSA-N
XLogP4.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.37
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-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916
2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 50739693
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
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1203684
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126380366
3-(1,3-benzodioxol-5-yl)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3284061
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387533
(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6760066

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71965474) is 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc3cccnc23)SC(=S)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FEKJKNKTCGBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3S2/c23-19-17(9-13-4-1-3-12-5-2-8-21-18(12)13)27-20(26)22(19)14-6-7-15-16(10-14)25-11-24-15/h1-10H,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 392.46 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71965474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).