1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione

C30H21Cl2NO3S — CID 101247102

IUPAC1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)C1SC(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C30H21Cl2NO3S/c31-22-15-11-19(12-16-22)26(34)25(27(35)20-13-17-23(32)18-14-20)30-33(24-9-5-2-6-10-24)29(36)28(37-30)21-7-3-1-4-8-21/h1-18,25,28,30H
InChIKeyPPTHOZMORTZGHX-UHFFFAOYSA-N
MW546.48 g/mol
LogP7.52
Rot. Bonds7

About 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione

1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione (PubChem CID 101247102) has the molecular formula C30H21Cl2NO3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione
PubChem CID101247102
Molecular FormulaC30H21Cl2NO3S
Molecular Weight546.48 g/mol
Exact Mass545.06
IUPAC Name1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)C1SC(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C30H21Cl2NO3S/c31-22-15-11-19(12-16-22)26(34)25(27(35)20-13-17-23(32)18-14-20)30-33(24-9-5-2-6-10-24)29(36)28(37-30)21-7-3-1-4-8-21/h1-18,25,28,30H
InChIKeyPPTHOZMORTZGHX-UHFFFAOYSA-N
XLogP7.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-chlorophenyl)-2-(4-hydroxy-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione
CID 101247101
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
(2R,3R)-2-(4-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 16731773
2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-ylidene)-1,3-diphenylpropane-1,3-dione
CID 101426889
methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate
CID 132602979
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(4-chlorophenyl)-(1-phenylpyrrol-3-yl)methanone
CID 5325964
[(4S,5R)-2-amino-4-(4-chlorophenyl)-3-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 100992560
(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 67793964
(3R,4R)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 67794242

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione (CID 101247102) is 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione is O=C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)C1SC(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione?
The InChIKey is PPTHOZMORTZGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2NO3S/c31-22-15-11-19(12-16-22)26(34)25(27(35)20-13-17-23(32)18-14-20)30-33(24-9-5-2-6-10-24)29(36)28(37-30)21-7-3-1-4-8-21/h1-18,25,28,30H.
What are the key properties of 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione?
1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione has a molecular weight of 546.48 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-2-(4-oxo-3,5-diphenyl-1,3-thiazolidin-2-yl)propane-1,3-dione is sourced from PubChem (CID 101247102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).