2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione

C30H21NO3S — CID 101426889

IUPAC2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(C(=O)c1ccccc1)=C1SC(c2ccccc2)C(=O)N1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H21NO3S/c32-26(21-13-5-1-6-14-21)25(27(33)22-15-7-2-8-16-22)30-31(24-19-11-4-12-20-24)29(34)28(35-30)23-17-9-3-10-18-23/h1-20,28H
InChIKeyWCDMEZATMWKKAH-UHFFFAOYSA-N
MW475.57 g/mol
LogP6.49
Rot. Bonds6

About 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione

2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione (PubChem CID 101426889) has the molecular formula C30H21NO3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione
PubChem CID101426889
Molecular FormulaC30H21NO3S
Molecular Weight475.57 g/mol
Exact Mass475.12
IUPAC Name2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(C(=O)c1ccccc1)=C1SC(c2ccccc2)C(=O)N1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H21NO3S/c32-26(21-13-5-1-6-14-21)25(27(33)22-15-7-2-8-16-22)30-31(24-19-11-4-12-20-24)29(34)28(35-30)23-17-9-3-10-18-23/h1-20,28H
InChIKeyWCDMEZATMWKKAH-UHFFFAOYSA-N
XLogP6.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione with MolForge

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Related Compounds

(2Z)-2-(3-methoxy-2-oxopropylidene)-3,5-diphenyl-1,3-thiazolidin-4-one
CID 101426893
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
(2E)-2-[(E)-1-(3,4-dichlorophenyl)ethylidenehydrazinylidene]-3,5-diphenyl-1,3-thiazolidin-4-one
CID 122194404
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2Z)-5-methyl-2-phenacylidene-3-phenyl-1,3-thiazolidin-4-one
CID 10335506
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,4-diphenylpiperidine-2,6-dione
CID 2812798
1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione
CID 101247102

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione (CID 101426889) is 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione is O=C(C(C(=O)c1ccccc1)=C1SC(c2ccccc2)C(=O)N1c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The InChIKey is WCDMEZATMWKKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO3S/c32-26(21-13-5-1-6-14-21)25(27(33)22-15-7-2-8-16-22)30-31(24-19-11-4-12-20-24)29(34)28(35-30)23-17-9-3-10-18-23/h1-20,28H.
What are the key properties of 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione?
2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione has a molecular weight of 475.57 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 101426889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).