propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C19H16BrNO5S — CID 1228017

IUPACpropan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)SC(=Cc2ccc(-c3cccc(Br)c3)o2)C1=O
InChIInChI=1S/C19H16BrNO5S/c1-11(2)25-17(22)10-21-18(23)16(27-19(21)24)9-14-6-7-15(26-14)12-4-3-5-13(20)8-12/h3-9,11H,10H2,1-2H3
InChIKeyZZJJAQNSVBVNPF-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.70
Rot. Bonds5

About propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1228017) has the molecular formula C19H16BrNO5S and a molecular weight of 450.31 g/mol. Its IUPAC name is propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1228017
Molecular FormulaC19H16BrNO5S
Molecular Weight450.31 g/mol
Exact Mass448.99
IUPAC Namepropan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)SC(=Cc2ccc(-c3cccc(Br)c3)o2)C1=O
InChIInChI=1S/C19H16BrNO5S/c1-11(2)25-17(22)10-21-18(23)16(27-19(21)24)9-14-6-7-15(26-14)12-4-3-5-13(20)8-12/h3-9,11H,10H2,1-2H3
InChIKeyZZJJAQNSVBVNPF-UHFFFAOYSA-N
XLogP4.70
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 5455300
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124549110
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220979
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219998
methyl 3-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate
CID 126115437
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205726
[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205327
(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162836
4-[5-[(Z)-[3-[2-[(2R)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126220095
ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 126220345
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131190
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1228017) is propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)SC(=Cc2ccc(-c3cccc(Br)c3)o2)C1=O.
What is the InChIKey of propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ZZJJAQNSVBVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5S/c1-11(2)25-17(22)10-21-18(23)16(27-19(21)24)9-14-6-7-15(26-14)12-4-3-5-13(20)8-12/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 450.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1228017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).