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

C15H11ClN2O2S — CID 141421112

IUPAC(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(/C=C2\C(=O)NN(c3ccccc3Cl)C2=O)s1
InChIInChI=1S/C15H11ClN2O2S/c1-9-6-7-10(21-9)8-11-14(19)17-18(15(11)20)13-5-3-2-4-12(13)16/h2-8H,1H3,(H,17,19)/b11-8+
InChIKeyOZHFJEMHFOKGRD-DHZHZOJOSA-N
MW318.79 g/mol
LogP3.17
Rot. Bonds2

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

(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 141421112) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID141421112
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(/C=C2\C(=O)NN(c3ccccc3Cl)C2=O)s1
InChIInChI=1S/C15H11ClN2O2S/c1-9-6-7-10(21-9)8-11-14(19)17-18(15(11)20)13-5-3-2-4-12(13)16/h2-8H,1H3,(H,17,19)/b11-8+
InChIKeyOZHFJEMHFOKGRD-DHZHZOJOSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione (CID 141421112) is (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(/C=C2\C(=O)NN(c3ccccc3Cl)C2=O)s1.
What is the InChIKey of (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is OZHFJEMHFOKGRD-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-9-6-7-10(21-9)8-11-14(19)17-18(15(11)20)13-5-3-2-4-12(13)16/h2-8H,1H3,(H,17,19)/b11-8+.
What are the key properties of (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 318.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 141421112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).