2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride

C13H13ClN2O4S — CID 5351977

IUPAC2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)C(C1NCCS1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12N2O4S.ClH/c16-11-7-3-1-2-4-8(7)12(17)15(11)9(13(18)19)10-14-5-6-20-10;/h1-4,9-10,14H,5-6H2,(H,18,19);1H
InChIKeyZAPFQWSBACWGKA-UHFFFAOYSA-N
MW328.78 g/mol
LogP0.82
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride

2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride (PubChem CID 5351977) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride
PubChem CID5351977
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)C(C1NCCS1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12N2O4S.ClH/c16-11-7-3-1-2-4-8(7)12(17)15(11)9(13(18)19)10-14-5-6-20-10;/h1-4,9-10,14H,5-6H2,(H,18,19);1H
InChIKeyZAPFQWSBACWGKA-UHFFFAOYSA-N
XLogP0.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-N-(2-methylpropyl)-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17577040
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfinyl)butanoic acid
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CID 1852502
(2R)-3-(benzylthio)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
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(3R)-5-oxo-N-(propan-2-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576455
(3R)-N-cyclopropyl-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576492
(3R)-2,2-dimethyl-5-oxo-N-(prop-2-en-1-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576499
(3R)-N-(2-methoxyethyl)-2,2-dimethyl-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576614
(3R)-2,2-dimethyl-5-oxo-N-(propan-2-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride (CID 5351977) is 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride is Cl.O=C(O)C(C1NCCS1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride?
The InChIKey is ZAPFQWSBACWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S.ClH/c16-11-7-3-1-2-4-8(7)12(17)15(11)9(13(18)19)10-14-5-6-20-10;/h1-4,9-10,14H,5-6H2,(H,18,19);1H.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride?
2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride has a molecular weight of 328.78 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-2-(1,3-thiazolidin-2-yl)acetic acid;hydrochloride is sourced from PubChem (CID 5351977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).