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

C15H14BrNO3S2 — CID 4757707

IUPACmethyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C15H14BrNO3S2/c1-20-13(18)3-2-8-17-14(19)12(22-15(17)21)9-10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyGHIVZCZJRULAIJ-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.60
Rot. Bonds5

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

methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 4757707) has the molecular formula C15H14BrNO3S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID4757707
Molecular FormulaC15H14BrNO3S2
Molecular Weight400.32 g/mol
Exact Mass398.96
IUPAC Namemethyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C15H14BrNO3S2/c1-20-13(18)3-2-8-17-14(19)12(22-15(17)21)9-10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyGHIVZCZJRULAIJ-UHFFFAOYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.60
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'}

Analyze methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182254
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19195847
methyl 6-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2788704
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5142181
4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)butanamide
CID 16630379
methyl 3-[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2789997
methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195905

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 4757707) is methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is COC(=O)CCCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S.
What is the InChIKey of methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is GHIVZCZJRULAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S2/c1-20-13(18)3-2-8-17-14(19)12(22-15(17)21)9-10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3.
What are the key properties of methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 400.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 4757707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).