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

C20H24N2O3S2 — CID 93011538

IUPAC(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1
InChIInChI=1S/C20H24N2O3S2/c1-2-12-25-17-6-4-16(5-7-17)15-18-19(23)22(20(26)27-18)9-3-8-21-10-13-24-14-11-21/h2,4-7,15H,1,3,8-14H2/b18-15+
InChIKeyUTKDZFMFYHNGMT-OBGWFSINSA-N
MW404.56 g/mol
LogP3.17
Rot. Bonds8

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

(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 93011538) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID93011538
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1
InChIInChI=1S/C20H24N2O3S2/c1-2-12-25-17-6-4-16(5-7-17)15-18-19(23)22(20(26)27-18)9-3-8-21-10-13-24-14-11-21/h2,4-7,15H,1,3,8-14H2/b18-15+
InChIKeyUTKDZFMFYHNGMT-OBGWFSINSA-N
XLogP3.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.17
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

3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3142829
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423
(5Z)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345773
(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75535920
3-[(4-methylphenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73372469
(5Z)-3-ethyl-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344344
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(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)-5-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
CID 2367574

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 93011538) is (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UTKDZFMFYHNGMT-OBGWFSINSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-2-12-25-17-6-4-16(5-7-17)15-18-19(23)22(20(26)27-18)9-3-8-21-10-13-24-14-11-21/h2,4-7,15H,1,3,8-14H2/b18-15+.
What are the key properties of (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.56 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 93011538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).