4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C18H14BrNO4S2 — CID 171131367

IUPAC4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(-c3ccccc3Br)o2)SC1=S
InChIInChI=1S/C18H14BrNO4S2/c19-13-5-2-1-4-12(13)14-8-7-11(24-14)10-15-17(23)20(18(25)26-15)9-3-6-16(21)22/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22)
InChIKeyFJAFGPIAMXVXEE-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.78
Rot. Bonds6

About 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 171131367) has the molecular formula C18H14BrNO4S2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID171131367
Molecular FormulaC18H14BrNO4S2
Molecular Weight452.35 g/mol
Exact Mass450.95
IUPAC Name4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(-c3ccccc3Br)o2)SC1=S
InChIInChI=1S/C18H14BrNO4S2/c19-13-5-2-1-4-12(13)14-8-7-11(24-14)10-15-17(23)20(18(25)26-15)9-3-6-16(21)22/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22)
InChIKeyFJAFGPIAMXVXEE-UHFFFAOYSA-N
XLogP4.78
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
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

6-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474875
3-[(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1205717
6-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3444181
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934
6-[(5Z)-5-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644118
4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654924
4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760
6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644667
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093
6-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4246965
3-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3444503

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 171131367) is 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(-c3ccccc3Br)o2)SC1=S.
What is the InChIKey of 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is FJAFGPIAMXVXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4S2/c19-13-5-2-1-4-12(13)14-8-7-11(24-14)10-15-17(23)20(18(25)26-15)9-3-6-16(21)22/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22).
What are the key properties of 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 452.35 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 171131367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).