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

C21H24BrNO4S2 — CID 142878493

IUPAC4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane
SMILESCCC.O=C(O)CCCN1C(=O)C(Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C18H16BrNO4S2.C3H8/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22;1-3-2/h3-8,15H,1-2,9-10H2,(H,21,22);3H2,1-2H3
InChIKeyZAEMGEVPONWFKX-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.76
Rot. Bonds7

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

4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane (PubChem CID 142878493) has the molecular formula C21H24BrNO4S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane.

Molecular Properties

Compound Name4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane
PubChem CID142878493
Molecular FormulaC21H24BrNO4S2
Molecular Weight498.46 g/mol
Exact Mass497.03
IUPAC Name4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane
SMILESCCC.O=C(O)CCCN1C(=O)C(Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C18H16BrNO4S2.C3H8/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22;1-3-2/h3-8,15H,1-2,9-10H2,(H,21,22);3H2,1-2H3
InChIKeyZAEMGEVPONWFKX-UHFFFAOYSA-N
XLogP5.76
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane?
The IUPAC name of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane (CID 142878493) is 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane.
What is the SMILES notation for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane?
The canonical SMILES for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane is CCC.O=C(O)CCCN1C(=O)C(Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S.
What is the InChIKey of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane?
The InChIKey is ZAEMGEVPONWFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S2.C3H8/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22;1-3-2/h3-8,15H,1-2,9-10H2,(H,21,22);3H2,1-2H3.
What are the key properties of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane?
4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane has a molecular weight of 498.46 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane is sourced from PubChem (CID 142878493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).