[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate

C21H13BrN2O4S — CID 2937372

IUPAC[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C21H13BrN2O4S/c22-14-5-7-15(8-6-14)24-20(26)17(19(25)23-24)12-13-3-9-16(10-4-13)28-21(27)18-2-1-11-29-18/h1-12H,(H,23,25)
InChIKeyFQLHAPIESOCADM-UHFFFAOYSA-N
MW469.32 g/mol
LogP4.19
Rot. Bonds4

About [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 2937372) has the molecular formula C21H13BrN2O4S and a molecular weight of 469.32 g/mol. Its IUPAC name is [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID2937372
Molecular FormulaC21H13BrN2O4S
Molecular Weight469.32 g/mol
Exact Mass467.98
IUPAC Name[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C21H13BrN2O4S/c22-14-5-7-15(8-6-14)24-20(26)17(19(25)23-24)12-13-3-9-16(10-4-13)28-21(27)18-2-1-11-29-18/h1-12H,(H,23,25)
InChIKeyFQLHAPIESOCADM-UHFFFAOYSA-N
XLogP4.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1307366
[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1016782
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(4E)-1-(4-bromophenyl)-4-[(3-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1159268
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 1007624
[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 5431474
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
(4Z)-1-(4-chlorophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
CID 794041

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 2937372) is [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is O=C1NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is FQLHAPIESOCADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O4S/c22-14-5-7-15(8-6-14)24-20(26)17(19(25)23-24)12-13-3-9-16(10-4-13)28-21(27)18-2-1-11-29-18/h1-12H,(H,23,25).
What are the key properties of [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 469.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2937372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).