4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione

C22H14N2O2S2 — CID 155329829

IUPAC4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(=C2Sc3ccccc3S2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H14N2O2S2/c25-20-19(22-27-17-13-7-8-14-18(17)28-22)21(26)24(16-11-5-2-6-12-16)23(20)15-9-3-1-4-10-15/h1-14H
InChIKeyKSSZNUSFJWVMKC-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.09
Rot. Bonds2

About 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione

4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 155329829) has the molecular formula C22H14N2O2S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID155329829
Molecular FormulaC22H14N2O2S2
Molecular Weight402.50 g/mol
Exact Mass402.05
IUPAC Name4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione
SMILESO=C1C(=C2Sc3ccccc3S2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H14N2O2S2/c25-20-19(22-27-17-13-7-8-14-18(17)28-22)21(26)24(16-11-5-2-6-12-16)23(20)15-9-3-1-4-10-15/h1-14H
InChIKeyKSSZNUSFJWVMKC-UHFFFAOYSA-N
XLogP5.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione (CID 155329829) is 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione is O=C1C(=C2Sc3ccccc3S2)C(=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is KSSZNUSFJWVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S2/c25-20-19(22-27-17-13-7-8-14-18(17)28-22)21(26)24(16-11-5-2-6-12-16)23(20)15-9-3-1-4-10-15/h1-14H.
What are the key properties of 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione?
4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 402.50 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 155329829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).