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

C17H16N2O4S2 — CID 4762853

IUPAC1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCN1C(=O)C(=Cc2ccc(C(=O)N3CCCC3C(=O)O)cc2)SC1=S
InChIInChI=1S/C17H16N2O4S2/c1-18-15(21)13(25-17(18)24)9-10-4-6-11(7-5-10)14(20)19-8-2-3-12(19)16(22)23/h4-7,9,12H,2-3,8H2,1H3,(H,22,23)
InChIKeyQOMLGQXGDCOACT-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.21
Rot. Bonds3

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

1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 4762853) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID4762853
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCN1C(=O)C(=Cc2ccc(C(=O)N3CCCC3C(=O)O)cc2)SC1=S
InChIInChI=1S/C17H16N2O4S2/c1-18-15(21)13(25-17(18)24)9-10-4-6-11(7-5-10)14(20)19-8-2-3-12(19)16(22)23/h4-7,9,12H,2-3,8H2,1H3,(H,22,23)
InChIKeyQOMLGQXGDCOACT-UHFFFAOYSA-N
XLogP2.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 4762852
4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 6207237
(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-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4975915
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762820
(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207289
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 4762853) is 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid is CN1C(=O)C(=Cc2ccc(C(=O)N3CCCC3C(=O)O)cc2)SC1=S.
What is the InChIKey of 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QOMLGQXGDCOACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-18-15(21)13(25-17(18)24)9-10-4-6-11(7-5-10)14(20)19-8-2-3-12(19)16(22)23/h4-7,9,12H,2-3,8H2,1H3,(H,22,23).
What are the key properties of 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4762853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).