(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

C24H16ClNO5S — CID 27349963

IUPAC(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=Cc1ccc(OC(=O)c2ccccc2S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C24H16ClNO5S/c25-16-7-9-17(10-8-16)26-22(28)13-21(23(26)29)32-20-4-2-1-3-19(20)24(30)31-18-11-5-15(14-27)6-12-18/h1-12,14,21H,13H2/t21-/m0/s1
InChIKeyQPUYACJKUNKYHT-NRFANRHFSA-N
MW465.91 g/mol
LogP4.80
Rot. Bonds6

About (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 27349963) has the molecular formula C24H16ClNO5S and a molecular weight of 465.91 g/mol. Its IUPAC name is (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
PubChem CID27349963
Molecular FormulaC24H16ClNO5S
Molecular Weight465.91 g/mol
Exact Mass465.04
IUPAC Name(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=Cc1ccc(OC(=O)c2ccccc2S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C24H16ClNO5S/c25-16-7-9-17(10-8-16)26-22(28)13-21(23(26)29)32-20-4-2-1-3-19(20)24(30)31-18-11-5-15(14-27)6-12-18/h1-12,14,21H,13H2/t21-/m0/s1
InChIKeyQPUYACJKUNKYHT-NRFANRHFSA-N
XLogP4.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 5263490
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386
propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
CID 163964411
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-methylphenyl)benzamide
CID 5263448
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (CID 27349963) is (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is O=Cc1ccc(OC(=O)c2ccccc2S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is QPUYACJKUNKYHT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H16ClNO5S/c25-16-7-9-17(10-8-16)26-22(28)13-21(23(26)29)32-20-4-2-1-3-19(20)24(30)31-18-11-5-15(14-27)6-12-18/h1-12,14,21H,13H2/t21-/m0/s1.
What are the key properties of (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 465.91 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 27349963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).