(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H22F2N2O2S2 — CID 58642256

IUPAC(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C(/CCCN1CCOCC1)c1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H22F2N2O2S2/c24-19-7-6-16(14-20(19)25)15-3-1-4-17(13-15)18(21-22(28)26-23(30)31-21)5-2-8-27-9-11-29-12-10-27/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,26,28,30)/b21-18-
InChIKeyRKFYXFZKHAWPHO-UZYVYHOESA-N
MW460.57 g/mol
LogP4.60
Rot. Bonds6

About (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58642256) has the molecular formula C23H22F2N2O2S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58642256
Molecular FormulaC23H22F2N2O2S2
Molecular Weight460.57 g/mol
Exact Mass460.11
IUPAC Name(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C(/CCCN1CCOCC1)c1cccc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H22F2N2O2S2/c24-19-7-6-16(14-20(19)25)15-3-1-4-17(13-15)18(21-22(28)26-23(30)31-21)5-2-8-27-9-11-29-12-10-27/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,26,28,30)/b21-18-
InChIKeyRKFYXFZKHAWPHO-UZYVYHOESA-N
XLogP4.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
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-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione
CID 58643811
(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643984
2-hydroxy-5-[3-(4-morpholin-4-ylbutanoyl)phenyl]benzaldehyde
CID 89218582
3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid
CID 58642428
3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239
2-(3,4-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-one
CID 51002326
4-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butyl]morpholine
CID 154631714
3,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999926
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
6-[(5Z)-5-[[2-(2-morpholin-4-ylethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58643756
3-(3,4-difluorophenyl)-N-(oxan-4-ylmethyl)benzamide
CID 118793007
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58642256) is (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C(/CCCN1CCOCC1)c1cccc(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RKFYXFZKHAWPHO-UZYVYHOESA-N. The full InChI is InChI=1S/C23H22F2N2O2S2/c24-19-7-6-16(14-20(19)25)15-3-1-4-17(13-15)18(21-22(28)26-23(30)31-21)5-2-8-27-9-11-29-12-10-27/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,26,28,30)/b21-18-.
What are the key properties of (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58642256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).