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

C16H15BrNO3S2- — CID 3357926

IUPAC6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S
InChIInChI=1S/C16H16BrNO3S2/c17-12-6-4-5-11(9-12)10-13-15(21)18(16(22)23-13)8-3-1-2-7-14(19)20/h4-6,9-10H,1-3,7-8H2,(H,19,20)/p-1
InChIKeyLMPMYUYPPMCFOO-UHFFFAOYSA-M
MW413.34 g/mol
LogP2.96
Rot. Bonds7

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

6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 3357926) has the molecular formula C16H15BrNO3S2- and a molecular weight of 413.34 g/mol. Its IUPAC name is 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Name6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID3357926
Molecular FormulaC16H15BrNO3S2-
Molecular Weight413.34 g/mol
Exact Mass411.97
IUPAC Name6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S
InChIInChI=1S/C16H16BrNO3S2/c17-12-6-4-5-11(9-12)10-13-15(21)18(16(22)23-13)8-3-1-2-7-14(19)20/h4-6,9-10H,1-3,7-8H2,(H,19,20)/p-1
InChIKeyLMPMYUYPPMCFOO-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-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5142181
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
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
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770726
4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
CID 16630098
5-[(3-bromophenyl)methylidene]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755781
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
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
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 3357926) is 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is O=C([O-])CCCCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S.
What is the InChIKey of 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is LMPMYUYPPMCFOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16BrNO3S2/c17-12-6-4-5-11(9-12)10-13-15(21)18(16(22)23-13)8-3-1-2-7-14(19)20/h4-6,9-10H,1-3,7-8H2,(H,19,20)/p-1.
What are the key properties of 6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
6-[5-[(3-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-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 3357926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).