(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2O2S2 — CID 1308809

IUPAC(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)SC1=S
InChIInChI=1S/C18H20N2O2S2/c1-3-6-20-17(21)16(24-18(20)23)12-14-4-5-15(11-13(14)2)19-7-9-22-10-8-19/h3-5,11-12H,1,6-10H2,2H3/b16-12+
InChIKeyQRYHZKWBYCYDOS-FOWTUZBSSA-N
MW360.50 g/mol
LogP3.22
Rot. Bonds4

About (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1308809) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1308809
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)SC1=S
InChIInChI=1S/C18H20N2O2S2/c1-3-6-20-17(21)16(24-18(20)23)12-14-4-5-15(11-13(14)2)19-7-9-22-10-8-19/h3-5,11-12H,1,6-10H2,2H3/b16-12+
InChIKeyQRYHZKWBYCYDOS-FOWTUZBSSA-N
XLogP3.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187476
(5Z)-3-methyl-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210025
(5Z)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1303838
(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6378534
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138664
(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126114379
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1308965
(5E)-3-[4-(dimethylamino)phenyl]-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772742
(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241936
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2248075
(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126137227
(5Z)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320607

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1308809) is (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)SC1=S.
What is the InChIKey of (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QRYHZKWBYCYDOS-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-3-6-20-17(21)16(24-18(20)23)12-14-4-5-15(11-13(14)2)19-7-9-22-10-8-19/h3-5,11-12H,1,6-10H2,2H3/b16-12+.
What are the key properties of (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1308809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).