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

C12H10ClNO4S — CID 776640

IUPAC2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H10ClNO4S/c13-7-2-1-3-8(4-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)/t9-/m1/s1
InChIKeySFHCMXCGDCGBOJ-SECBINFHSA-N
MW299.74 g/mol
LogP1.79
Rot. Bonds4

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

2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 776640) has the molecular formula C12H10ClNO4S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID776640
Molecular FormulaC12H10ClNO4S
Molecular Weight299.74 g/mol
Exact Mass299.00
IUPAC Name2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H10ClNO4S/c13-7-2-1-3-8(4-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)/t9-/m1/s1
InChIKeySFHCMXCGDCGBOJ-SECBINFHSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 51.79
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)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43860528
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 1239115
2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 51568509
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
CID 99130000
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
2-[4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 4852443
2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 23102145

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 776640) is 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is SFHCMXCGDCGBOJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H10ClNO4S/c13-7-2-1-3-8(4-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 299.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 776640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).