2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C17H11Cl2NO4S — CID 2234320

IUPAC2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
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)/t13-/m0/s1
InChIKeyOKDMQTXQFOWUAU-ZDUSSCGKSA-N
MW396.25 g/mol
LogP4.12
Rot. Bonds4

About 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2234320) has the molecular formula C17H11Cl2NO4S and a molecular weight of 396.25 g/mol. Its IUPAC name is 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2234320
Molecular FormulaC17H11Cl2NO4S
Molecular Weight396.25 g/mol
Exact Mass394.98
IUPAC Name2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
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)/t13-/m0/s1
InChIKeyOKDMQTXQFOWUAU-ZDUSSCGKSA-N
XLogP4.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 1347483
3-[1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827024
(3S)-1-(2,3-dichlorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 1167706
2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 693728
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141
2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 43827194
1-(2-acetylphenyl)-3-(2-aminophenyl)sulfanylpyrrolidine-2,5-dione
CID 2732593
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2234320) is 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is OKDMQTXQFOWUAU-ZDUSSCGKSA-N. 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)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 396.25 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2234320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).