4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid

C17H16N2O5S2 — CID 6207237

IUPAC4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)N3CC(O)CC3C(=O)O)cc2)SC1=S
InChIInChI=1S/C17H16N2O5S2/c1-18-15(22)13(26-17(18)25)6-9-2-4-10(5-3-9)14(21)19-8-11(20)7-12(19)16(23)24/h2-6,11-12,20H,7-8H2,1H3,(H,23,24)/b13-6-
InChIKeyUXFPUAAAMUNBSY-MLPAPPSSSA-N
MW392.46 g/mol
LogP1.18
Rot. Bonds3

About 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 6207237) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID6207237
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)N3CC(O)CC3C(=O)O)cc2)SC1=S
InChIInChI=1S/C17H16N2O5S2/c1-18-15(22)13(26-17(18)25)6-9-2-4-10(5-3-9)14(21)19-8-11(20)7-12(19)16(23)24/h2-6,11-12,20H,7-8H2,1H3,(H,23,24)/b13-6-
InChIKeyUXFPUAAAMUNBSY-MLPAPPSSSA-N
XLogP1.18
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-4-hydroxy-1-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 7657305
3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 4762852
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4975915
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762820
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657265
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 6207237) is 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid is CN1C(=O)/C(=C/c2ccc(C(=O)N3CC(O)CC3C(=O)O)cc2)SC1=S.
What is the InChIKey of 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UXFPUAAAMUNBSY-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-18-15(22)13(26-17(18)25)6-9-2-4-10(5-3-9)14(21)19-8-11(20)7-12(19)16(23)24/h2-6,11-12,20H,7-8H2,1H3,(H,23,24)/b13-6-.
What are the key properties of 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6207237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).