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

C21H12Cl2N2O4S — CID 1016782

IUPAC[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C21H12Cl2N2O4S/c22-16-7-6-13(11-17(16)23)25-20(27)15(19(26)24-25)10-12-3-1-4-14(9-12)29-21(28)18-5-2-8-30-18/h1-11H,(H,24,26)/b15-10-
InChIKeyYBNAFIMLXZHNTP-GDNBJRDFSA-N
MW459.31 g/mol
LogP4.74
Rot. Bonds4

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

[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1016782) has the molecular formula C21H12Cl2N2O4S and a molecular weight of 459.31 g/mol. Its IUPAC name is [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID1016782
Molecular FormulaC21H12Cl2N2O4S
Molecular Weight459.31 g/mol
Exact Mass457.99
IUPAC Name[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C21H12Cl2N2O4S/c22-16-7-6-13(11-17(16)23)25-20(27)15(19(26)24-25)10-12-3-1-4-14(9-12)29-21(28)18-5-2-8-30-18/h1-11H,(H,24,26)/b15-10-
InChIKeyYBNAFIMLXZHNTP-GDNBJRDFSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.74
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
[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 2937372
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 1316026
(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
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2181429
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
CID 2285293
(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 1016782) is [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1.
What is the InChIKey of [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is YBNAFIMLXZHNTP-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4S/c22-16-7-6-13(11-17(16)23)25-20(27)15(19(26)24-25)10-12-3-1-4-14(9-12)29-21(28)18-5-2-8-30-18/h1-11H,(H,24,26)/b15-10-.
What are the key properties of [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 459.31 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1016782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).