2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

C17H10Cl2NO4S- — CID 2234321

IUPAC2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C17H11Cl2NO4S/c18-10-5-3-6-11(15(10)19)20-14(21)8-13(16(20)22)25-12-7-2-1-4-9(12)17(23)24/h1-7,13H,8H2,(H,23,24)/p-1/t13-/m1/s1
InChIKeyOKDMQTXQFOWUAU-CYBMUJFWSA-M
MW395.24 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 2234321) has the molecular formula C17H10Cl2NO4S- and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
PubChem CID2234321
Molecular FormulaC17H10Cl2NO4S-
Molecular Weight395.24 g/mol
Exact Mass393.97
IUPAC Name2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESO=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C17H11Cl2NO4S/c18-10-5-3-6-11(15(10)19)20-14(21)8-13(16(20)22)25-12-7-2-1-4-9(12)17(23)24/h1-7,13H,8H2,(H,23,24)/p-1/t13-/m1/s1
InChIKeyOKDMQTXQFOWUAU-CYBMUJFWSA-M
XLogP2.78
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2234320
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
(3S)-1-(2,3-dichlorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 1167706
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827024

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (CID 2234321) is 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is O=C([O-])c1ccccc1S[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is OKDMQTXQFOWUAU-CYBMUJFWSA-M. The full InChI is InChI=1S/C17H11Cl2NO4S/c18-10-5-3-6-11(15(10)19)20-14(21)8-13(16(20)22)25-12-7-2-1-4-9(12)17(23)24/h1-7,13H,8H2,(H,23,24)/p-1/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 395.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 2234321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).