4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid

C30H18I2N4O8S2 — CID 161288006

IUPAC4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
SMILESO=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1cc(C(=O)O)cs1.O=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1cscc1C(=O)O
InChIInChI=1S/2C15H9IN2O4S/c16-9-1-3-10(4-2-9)18-14(20)12(13(19)17-18)6-11-5-8(7-23-11)15(21)22;16-9-1-3-10(4-2-9)18-14(20)11(13(19)17-18)5-8-6-23-7-12(8)15(21)22/h2*1-7H,(H,17,19)(H,21,22)
InChIKeyVFZAYZZEVZQQKV-UHFFFAOYSA-N
MW880.44 g/mol
LogP5.02
Rot. Bonds6

About 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid

4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid (PubChem CID 161288006) has the molecular formula C30H18I2N4O8S2 and a molecular weight of 880.44 g/mol. Its IUPAC name is 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
PubChem CID161288006
Molecular FormulaC30H18I2N4O8S2
Molecular Weight880.44 g/mol
Exact Mass879.87
IUPAC Name4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
SMILESO=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1cc(C(=O)O)cs1.O=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1cscc1C(=O)O
InChIInChI=1S/2C15H9IN2O4S/c16-9-1-3-10(4-2-9)18-14(20)12(13(19)17-18)6-11-5-8(7-23-11)15(21)22;16-9-1-3-10(4-2-9)18-14(20)11(13(19)17-18)5-8-6-23-7-12(8)15(21)22/h2*1-7H,(H,17,19)(H,21,22)
InChIKeyVFZAYZZEVZQQKV-UHFFFAOYSA-N
XLogP5.02
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.44
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1100170
(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6510632
4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2856697
(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4E)-4-[(2,4-dihydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248253
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
CID 10199889
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
(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-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid (CID 161288006) is 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid is O=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1cc(C(=O)O)cs1.O=C1NN(c2ccc(I)cc2)C(=O)C1=Cc1cscc1C(=O)O.
What is the InChIKey of 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
The InChIKey is VFZAYZZEVZQQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9IN2O4S/c16-9-1-3-10(4-2-9)18-14(20)12(13(19)17-18)6-11-5-8(7-23-11)15(21)22;16-9-1-3-10(4-2-9)18-14(20)11(13(19)17-18)5-8-6-23-7-12(8)15(21)22/h2*1-7H,(H,17,19)(H,21,22).
What are the key properties of 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid has a molecular weight of 880.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid;5-[[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 161288006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).