2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C17H12ClNO4S — CID 981496

IUPAC2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C17H12ClNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m1/s1
InChIKeyJWRZSOVSMFZDNW-CQSZACIVSA-N
MW361.81 g/mol
LogP3.46
Rot. Bonds4

About 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 981496) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID981496
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC Name2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C17H12ClNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m1/s1
InChIKeyJWRZSOVSMFZDNW-CQSZACIVSA-N
XLogP3.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.46
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-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2234320
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 1347483
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-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
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
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 21235101
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386
3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 5263490

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 981496) is 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O.
What is the InChIKey of 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is JWRZSOVSMFZDNW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 361.81 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 981496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).