(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione

C15H10Cl2N2O2S — CID 1365354

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)s1
InChIInChI=1S/C15H10Cl2N2O2S/c1-8-2-4-10(22-8)7-11-14(20)18-19(15(11)21)9-3-5-12(16)13(17)6-9/h2-7H,1H3,(H,18,20)/b11-7+
InChIKeyGESVGTIZNIGVOH-YRNVUSSQSA-N
MW353.23 g/mol
LogP3.82
Rot. Bonds2

About (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1365354) has the molecular formula C15H10Cl2N2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID1365354
Molecular FormulaC15H10Cl2N2O2S
Molecular Weight353.23 g/mol
Exact Mass351.98
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)s1
InChIInChI=1S/C15H10Cl2N2O2S/c1-8-2-4-10(22-8)7-11-14(20)18-19(15(11)21)9-3-5-12(16)13(17)6-9/h2-7H,1H3,(H,18,20)/b11-7+
InChIKeyGESVGTIZNIGVOH-YRNVUSSQSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
CID 141421112
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
CID 71835127
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356
1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5212772
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione (CID 1365354) is (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)s1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is GESVGTIZNIGVOH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2S/c1-8-2-4-10(22-8)7-11-14(20)18-19(15(11)21)9-3-5-12(16)13(17)6-9/h2-7H,1H3,(H,18,20)/b11-7+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 353.23 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1365354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).