2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide

C16H16BrN3O3S2 — CID 1371302

IUPAC2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NN1CCOCC1
InChIInChI=1S/C16H16BrN3O3S2/c17-12-3-1-2-11(8-12)9-13-15(22)20(16(24)25-13)10-14(21)18-19-4-6-23-7-5-19/h1-3,8-9H,4-7,10H2,(H,18,21)/b13-9-
InChIKeyJDSQCGOJTKJYNB-LCYFTJDESA-N
MW442.36 g/mol
LogP2.01
Rot. Bonds4

About 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide

2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide (PubChem CID 1371302) has the molecular formula C16H16BrN3O3S2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
PubChem CID1371302
Molecular FormulaC16H16BrN3O3S2
Molecular Weight442.36 g/mol
Exact Mass440.98
IUPAC Name2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NN1CCOCC1
InChIInChI=1S/C16H16BrN3O3S2/c17-12-3-1-2-11(8-12)9-13-15(22)20(16(24)25-13)10-14(21)18-19-4-6-23-7-5-19/h1-3,8-9H,4-7,10H2,(H,18,21)/b13-9-
InChIKeyJDSQCGOJTKJYNB-LCYFTJDESA-N
XLogP2.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 52.01
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

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 6201735
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
5-[(3-bromophenyl)methylidene]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755781
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 1371403
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1371463
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 15209900
5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2886654
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1371348
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 4755727
4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770726
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide?
The IUPAC name of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide (CID 1371302) is 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide is O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NN1CCOCC1.
What is the InChIKey of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide?
The InChIKey is JDSQCGOJTKJYNB-LCYFTJDESA-N. The full InChI is InChI=1S/C16H16BrN3O3S2/c17-12-3-1-2-11(8-12)9-13-15(22)20(16(24)25-13)10-14(21)18-19-4-6-23-7-5-19/h1-3,8-9H,4-7,10H2,(H,18,21)/b13-9-.
What are the key properties of 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide?
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide has a molecular weight of 442.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide is sourced from PubChem (CID 1371302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).