2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C11H9ClN2O4S — CID 4891684

IUPAC2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C11H9ClN2O4S/c12-6-1-3-7(4-2-6)13-9-10(17)14(5-8(15)16)11(18)19-9/h1-4,9,13H,5H2,(H,15,16)
InChIKeyUBFLNEIKRUVVTP-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.86
Rot. Bonds4

About 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 4891684) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID4891684
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C11H9ClN2O4S/c12-6-1-3-7(4-2-6)13-9-10(17)14(5-8(15)16)11(18)19-9/h1-4,9,13H,5H2,(H,15,16)
InChIKeyUBFLNEIKRUVVTP-UHFFFAOYSA-N
XLogP1.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-5-(4-chloroanilino)-1,3-thiazolidine-2,4-dione
CID 2910124
N-(4-chlorophenyl)-2-[(5Z)-5-[2-(4-fluoroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1416712
(2R)-2-acetamido-3-[(4-chlorophenyl)carbamoylsulfanyl]propanoic acid
CID 15838965
N-(4-chloro-2-fluorophenyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 7597950
N-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-phenylglycine
CID 661101
2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 2062486
Dimethyl 3-[(4-chloroanilino)carbonyl]-1,3-thiazolane-2,4-dicarboxylate
CID 3796378
N-(4-chlorophenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1416711
(Z)-N-(4-chlorophenyl)-2-(3-(2-((4-chlorophenyl)amino)-2-oxoethyl)-2,4-dioxothiazolidin-5-ylidene)acetamide
CID 2151854
(5-Anilino-2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
CID 2771083
5-((3-Chloro-4-fluorophenyl)amino)-3-isobutylthiazolidine-2,4-dione
CID 16452041
2-[4-[[2-(4-Chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid
CID 52943905

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 4891684) is 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is UBFLNEIKRUVVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c12-6-1-3-7(4-2-6)13-9-10(17)14(5-8(15)16)11(18)19-9/h1-4,9,13H,5H2,(H,15,16).
What are the key properties of 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 300.72 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 4891684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).