(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20N2O6S2 — CID 126336343

IUPAC(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(COc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C23H20N2O6S2/c26-21(24-7-9-28-10-8-24)13-29-17-4-1-15(2-5-17)11-20-22(27)25(23(32)33-20)16-3-6-18-19(12-16)31-14-30-18/h1-6,11-12H,7-10,13-14H2/b20-11+
InChIKeyJRCPKBBLBCWZKI-RGVLZGJSSA-N
MW484.56 g/mol
LogP3.06
Rot. Bonds5

About (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336343) has the molecular formula C23H20N2O6S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126336343
Molecular FormulaC23H20N2O6S2
Molecular Weight484.56 g/mol
Exact Mass484.08
IUPAC Name(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(COc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C23H20N2O6S2/c26-21(24-7-9-28-10-8-24)13-29-17-4-1-15(2-5-17)11-20-22(27)25(23(32)33-20)16-3-6-18-19(12-16)31-14-30-18/h1-6,11-12H,7-10,13-14H2/b20-11+
InChIKeyJRCPKBBLBCWZKI-RGVLZGJSSA-N
XLogP3.06
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-ethoxyphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6023649
3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126102224
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350673
ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345002
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
(5Z)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345773
(5Z)-3-ethyl-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344344
methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
CID 126338521
(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-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340375
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206773

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336343) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(COc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1)N1CCOCC1.
What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JRCPKBBLBCWZKI-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H20N2O6S2/c26-21(24-7-9-28-10-8-24)13-29-17-4-1-15(2-5-17)11-20-22(27)25(23(32)33-20)16-3-6-18-19(12-16)31-14-30-18/h1-6,11-12H,7-10,13-14H2/b20-11+.
What are the key properties of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).