(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18BrFN2O2S2 — CID 17471050

IUPAC(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)cc2F)SC(=S)N1CCCN1CCOCC1
InChIInChI=1S/C17H18BrFN2O2S2/c18-13-3-2-12(14(19)11-13)10-15-16(22)21(17(24)25-15)5-1-4-20-6-8-23-9-7-20/h2-3,10-11H,1,4-9H2/b15-10-
InChIKeyLIKKOMFSCIKANS-GDNBJRDFSA-N
MW445.38 g/mol
LogP3.51
Rot. Bonds5

About (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17471050) has the molecular formula C17H18BrFN2O2S2 and a molecular weight of 445.38 g/mol. Its IUPAC name is (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17471050
Molecular FormulaC17H18BrFN2O2S2
Molecular Weight445.38 g/mol
Exact Mass444.00
IUPAC Name(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)cc2F)SC(=S)N1CCCN1CCOCC1
InChIInChI=1S/C17H18BrFN2O2S2/c18-13-3-2-12(14(19)11-13)10-15-16(22)21(17(24)25-15)5-1-4-20-6-8-23-9-7-20/h2-3,10-11H,1,4-9H2/b15-10-
InChIKeyLIKKOMFSCIKANS-GDNBJRDFSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.51
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

(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 55464768
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3878410
(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643576
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873161
(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93011538
(5Z)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564696
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5E)-5-[(4-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205513
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
5-[(2-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2844306

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17471050) is (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Br)cc2F)SC(=S)N1CCCN1CCOCC1.
What is the InChIKey of (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LIKKOMFSCIKANS-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H18BrFN2O2S2/c18-13-3-2-12(14(19)11-13)10-15-16(22)21(17(24)25-15)5-1-4-20-6-8-23-9-7-20/h2-3,10-11H,1,4-9H2/b15-10-.
What are the key properties of (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17471050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).