[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

C22H14BrNO6S — CID 35581307

IUPAC[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C22H14BrNO6S/c23-15-5-3-13(4-6-15)17-10-14(21(27)30-17)9-12-1-7-16(8-2-12)29-19(25)11-18-20(26)24-22(28)31-18/h1-10,18H,11H2,(H,24,26,28)/b14-9+/t18-/m0/s1
InChIKeyAIIMCGSQNUUMRD-MXHVWWQHSA-N
MW500.33 g/mol
LogP4.08
Rot. Bonds5

About [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 35581307) has the molecular formula C22H14BrNO6S and a molecular weight of 500.33 g/mol. Its IUPAC name is [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID35581307
Molecular FormulaC22H14BrNO6S
Molecular Weight500.33 g/mol
Exact Mass498.97
IUPAC Name[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESO=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C22H14BrNO6S/c23-15-5-3-13(4-6-15)17-10-14(21(27)30-17)9-12-1-7-16(8-2-12)29-19(25)11-18-20(26)24-22(28)31-18/h1-10,18H,11H2,(H,24,26,28)/b14-9+/t18-/m0/s1
InChIKeyAIIMCGSQNUUMRD-MXHVWWQHSA-N
XLogP4.08
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 35581307) is [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)cc1.
What is the InChIKey of [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is AIIMCGSQNUUMRD-MXHVWWQHSA-N. The full InChI is InChI=1S/C22H14BrNO6S/c23-15-5-3-13(4-6-15)17-10-14(21(27)30-17)9-12-1-7-16(8-2-12)29-19(25)11-18-20(26)24-22(28)31-18/h1-10,18H,11H2,(H,24,26,28)/b14-9+/t18-/m0/s1.
What are the key properties of [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
[4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 500.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[5-(4-bromophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] 2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 35581307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).