(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H22N2O2S2 — CID 1271882

IUPAC(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(2)15-5-3-14(4-6-15)11-16-17(21)20(18(23)24-16)12-19-7-9-22-10-8-19/h3-6,11,13H,7-10,12H2,1-2H3/b16-11-
InChIKeyXZCHRQIMFBEZOR-WJDWOHSUSA-N
MW362.52 g/mol
LogP3.30
Rot. Bonds4

About (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1271882) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1271882
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(2)15-5-3-14(4-6-15)11-16-17(21)20(18(23)24-16)12-19-7-9-22-10-8-19/h3-6,11,13H,7-10,12H2,1-2H3/b16-11-
InChIKeyXZCHRQIMFBEZOR-WJDWOHSUSA-N
XLogP3.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-[(4-propan-2-ylphenyl)methylidene]-3-(pyrrolidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202035
(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
3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3142829
5-(furan-2-ylmethylidene)-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3851654
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1368759
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18529066
3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132076
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
ethyl 3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182620

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1271882) is (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)c1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XZCHRQIMFBEZOR-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13(2)15-5-3-14(4-6-15)11-16-17(21)20(18(23)24-16)12-19-7-9-22-10-8-19/h3-6,11,13H,7-10,12H2,1-2H3/b16-11-.
What are the key properties of (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 362.52 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1271882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).