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

C22H20F2N2O3S2 — CID 58643984

IUPAC(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(-c2ccc(F)c(F)c2)ccc1OCCN1CCOCC1
InChIInChI=1S/C22H20F2N2O3S2/c23-17-3-1-15(12-18(17)24)14-2-4-19(29-10-7-26-5-8-28-9-6-26)16(11-14)13-20-21(27)25-22(30)31-20/h1-4,11-13H,5-10H2,(H,25,27,30)/b20-13-
InChIKeyGABJUQVDBJZZLG-MOSHPQCFSA-N
MW462.54 g/mol
LogP3.83
Rot. Bonds6

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

(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58643984) has the molecular formula C22H20F2N2O3S2 and a molecular weight of 462.54 g/mol. Its IUPAC name is (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58643984
Molecular FormulaC22H20F2N2O3S2
Molecular Weight462.54 g/mol
Exact Mass462.09
IUPAC Name(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(-c2ccc(F)c(F)c2)ccc1OCCN1CCOCC1
InChIInChI=1S/C22H20F2N2O3S2/c23-17-3-1-15(12-18(17)24)14-2-4-19(29-10-7-26-5-8-28-9-6-26)16(11-14)13-20-21(27)25-22(30)31-20/h1-4,11-13H,5-10H2,(H,25,27,30)/b20-13-
InChIKeyGABJUQVDBJZZLG-MOSHPQCFSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
(5Z)-5-[1-[3-(3,4-difluorophenyl)phenyl]-4-morpholin-4-ylbutylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642256
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25067908
(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643344
6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642072
(5Z)-5-[[5-(3,4-difluorophenyl)-3-methoxy-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642863
4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58642542
(5Z)-5-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2290961
4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 58642030
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
(5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143505158

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58643984) is (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc(-c2ccc(F)c(F)c2)ccc1OCCN1CCOCC1.
What is the InChIKey of (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GABJUQVDBJZZLG-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H20F2N2O3S2/c23-17-3-1-15(12-18(17)24)14-2-4-19(29-10-7-26-5-8-28-9-6-26)16(11-14)13-20-21(27)25-22(30)31-20/h1-4,11-13H,5-10H2,(H,25,27,30)/b20-13-.
What are the key properties of (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).