1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid

C17H19N3O4S2 — CID 4870815

IUPAC1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
SMILESCn1cccc1C=C1SC(=S)N(CC(=O)N2CCCCC2C(=O)O)C1=O
InChIInChI=1S/C17H19N3O4S2/c1-18-7-4-5-11(18)9-13-15(22)20(17(25)26-13)10-14(21)19-8-3-2-6-12(19)16(23)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,23,24)
InChIKeyGDQQCLNRJNMIAY-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.69
Rot. Bonds4

About 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid

1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid (PubChem CID 4870815) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
PubChem CID4870815
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
SMILESCn1cccc1C=C1SC(=S)N(CC(=O)N2CCCCC2C(=O)O)C1=O
InChIInChI=1S/C17H19N3O4S2/c1-18-7-4-5-11(18)9-13-15(22)20(17(25)26-13)10-14(21)19-8-3-2-6-12(19)16(23)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,23,24)
InChIKeyGDQQCLNRJNMIAY-UHFFFAOYSA-N
XLogP1.69
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
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'}

Analyze 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220
1-[2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 4972503
1-[4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-2-carboxylic acid
CID 4970434
(5E)-5-benzylidene-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730710
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559393
1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid
CID 4975056
(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946154
(2S)-1-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylate
CID 7645285
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7641030
1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 4762853
(4S)-3-[2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 2268515

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid (CID 4870815) is 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid is Cn1cccc1C=C1SC(=S)N(CC(=O)N2CCCCC2C(=O)O)C1=O.
What is the InChIKey of 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is GDQQCLNRJNMIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-18-7-4-5-11(18)9-13-15(22)20(17(25)26-13)10-14(21)19-8-3-2-6-12(19)16(23)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,23,24).
What are the key properties of 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid?
1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4870815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).