3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2O3S2 — CID 3142829

IUPAC3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2SC(=S)N(CN3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S2/c1-2-9-23-15-5-3-14(4-6-15)12-16-17(21)20(18(24)25-16)13-19-7-10-22-11-8-19/h2-6,12H,1,7-11,13H2
InChIKeyYANDMLWQWUQMGQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.74
Rot. Bonds6

About 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3142829) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3142829
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2SC(=S)N(CN3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S2/c1-2-9-23-15-5-3-14(4-6-15)12-16-17(21)20(18(24)25-16)13-19-7-10-22-11-8-19/h2-6,12H,1,7-11,13H2
InChIKeyYANDMLWQWUQMGQ-UHFFFAOYSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93011538
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1348910
(5E)-5-[(4-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205513
(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271882
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1368759
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18529066
3-[(4-methylphenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73372469
(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
5-(furan-2-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3851654

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3142829) is 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2SC(=S)N(CN3CCOCC3)C2=O)cc1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YANDMLWQWUQMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-2-9-23-15-5-3-14(4-6-15)12-16-17(21)20(18(24)25-16)13-19-7-10-22-11-8-19/h2-6,12H,1,7-11,13H2.
What are the key properties of 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3142829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).