3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate

C14H20N2O5S3 — CID 20837952

IUPAC3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate
SMILESCCN1C(=O)/C(=C/C=C2/CCCN2CCCOS(=O)(=O)O)SC1=S
InChIInChI=1S/C14H20N2O5S3/c1-2-16-13(17)12(23-14(16)22)7-6-11-5-3-8-15(11)9-4-10-21-24(18,19)20/h6-7H,2-5,8-10H2,1H3,(H,18,19,20)/b11-6-,12-7-
InChIKeyVUVLDJJPEKFUOO-IODUZNRKSA-N
MW392.52 g/mol
LogP1.94
Rot. Bonds7

About 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate

3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate (PubChem CID 20837952) has the molecular formula C14H20N2O5S3 and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate.

Molecular Properties

Compound Name3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate
PubChem CID20837952
Molecular FormulaC14H20N2O5S3
Molecular Weight392.52 g/mol
Exact Mass392.05
IUPAC Name3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate
SMILESCCN1C(=O)/C(=C/C=C2/CCCN2CCCOS(=O)(=O)O)SC1=S
InChIInChI=1S/C14H20N2O5S3/c1-2-16-13(17)12(23-14(16)22)7-6-11-5-3-8-15(11)9-4-10-21-24(18,19)20/h6-7H,2-5,8-10H2,1H3,(H,18,19,20)/b11-6-,12-7-
InChIKeyVUVLDJJPEKFUOO-IODUZNRKSA-N
XLogP1.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate with MolForge

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Related Compounds

3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]propane-1-sulfonic acid
CID 138395236
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24871094
3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 3017531
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 123746398
4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate
CID 59939024
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57262720
(5Z)-5-[(Z)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252865
5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid
CID 126828657

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate?
The IUPAC name of 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate (CID 20837952) is 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate.
What is the SMILES notation for 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate?
The canonical SMILES for 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate is CCN1C(=O)/C(=C/C=C2/CCCN2CCCOS(=O)(=O)O)SC1=S.
What is the InChIKey of 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate?
The InChIKey is VUVLDJJPEKFUOO-IODUZNRKSA-N. The full InChI is InChI=1S/C14H20N2O5S3/c1-2-16-13(17)12(23-14(16)22)7-6-11-5-3-8-15(11)9-4-10-21-24(18,19)20/h6-7H,2-5,8-10H2,1H3,(H,18,19,20)/b11-6-,12-7-.
What are the key properties of 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate?
3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate has a molecular weight of 392.52 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl hydrogen sulfate is sourced from PubChem (CID 20837952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).