6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C16H15BrNO3S2- — CID 5142181

IUPAC6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C16H16BrNO3S2/c17-12-7-5-11(6-8-12)10-13-15(21)18(16(22)23-13)9-3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)/p-1
InChIKeyCIBSWEFLBZENHX-UHFFFAOYSA-M
MW413.34 g/mol
LogP2.96
Rot. Bonds7

About 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 5142181) has the molecular formula C16H15BrNO3S2- and a molecular weight of 413.34 g/mol. Its IUPAC name is 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Name6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID5142181
Molecular FormulaC16H15BrNO3S2-
Molecular Weight413.34 g/mol
Exact Mass411.97
IUPAC Name6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C16H16BrNO3S2/c17-12-7-5-11(6-8-12)10-13-15(21)18(16(22)23-13)9-3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)/p-1
InChIKeyCIBSWEFLBZENHX-UHFFFAOYSA-M
XLogP2.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3357926
6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7912342
6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630657
methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4757707
4-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7912386
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
ethyl 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182254
6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648196
6-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648194
4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7912388
6-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468295

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 5142181) is 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is O=C([O-])CCCCCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S.
What is the InChIKey of 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is CIBSWEFLBZENHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16BrNO3S2/c17-12-7-5-11(6-8-12)10-13-15(21)18(16(22)23-13)9-3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)/p-1.
What are the key properties of 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 413.34 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 5142181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).